4-(Carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-7-yl benzoate

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Basic information

CAS: 62369-81-7
Standard SMILES: NC(=O)NC1CCC(OC(=O)c2ccccc2)c2sccc21
InChIKey: GCMCCVDPOHOWOG-UHFFFAOYSA-N
Molecular formula: C16H16N2O3S
Average molar mass: 316.4 g/mol
Monoisotopic mass: 316.08816355

Names & identifiers

Preferred name: 4-(Carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-7-yl benzoate
IUPAC: [4-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-7-yl] benzoate

Names & synonyms

62369-81-7SCHEMBL11825783DTXSID70614774GCMCCVDPOHOWOG-UHFFFAOYSA-N4-(Carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-7-yl benzoate4,5,6,7-Tetrahydro-7-benzoyloxybenzo[b]thien-4-ylurea

Database identifiers

CAS: 62369-81-7
PubChem CID: 21490949
DTXSID: DTXSID70614774

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 426

Related reactions

2 records

New reaction record

HRID 1240713As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1973907As productuspto-grants-1976_12

Compound notes

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