5-(5-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)-1,3,4-thiadiazole-2-carbaldehyde

HCID 136166649

Notes Reactions

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Basic information

Standard SMILES: O=Cc1nnc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)s1
InChIKey: MLMVTFRVHVLPPD-UHFFFAOYSA-N
Molecular formula: C23H25N3O4S2
Average molar mass: 471.6 g/mol

Names & identifiers

Preferred name: 5-(5-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)-1,3,4-thiadiazole-2-carbaldehyde
IUPAC: 5-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3,4-thiadiazole-2-carbaldehyde

Names & synonyms

SCHEMBL2902302MLMVTFRVHVLPPD-UHFFFAOYSA-N5-(5-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)-1,3,4-thiadiazole-2-carbaldehyde

Database identifiers

PubChem CID: 136166649

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 139 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 743

Related reactions

12 records

New reaction record

HRID 194182As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 831313As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1121716As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1217216As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1882104As productuspto-grants-2012_11

HRID 1882105As reactantuspto-grants-2012_11

HRID 1882106As reactantuspto-grants-2012_11

HRID 1882107As reactantuspto-grants-2012_11

Compound notes

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