N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide

C17H14ClNO2S — CID 57137379

IUPACN-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide
SMILESO=C1CSC(C(=O)Nc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C17H14ClNO2S/c18-12-5-7-13(8-6-12)19-17(21)16-9-11-3-1-2-4-14(11)15(20)10-22-16/h1-8,16H,9-10H2,(H,19,21)
InChIKeyDPILOJJWPHBADS-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.82
Rot. Bonds2

About N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide

N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide (PubChem CID 57137379) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide
PubChem CID57137379
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC NameN-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide
SMILESO=C1CSC(C(=O)Nc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C17H14ClNO2S/c18-12-5-7-13(8-6-12)19-17(21)16-9-11-3-1-2-4-14(11)15(20)10-22-16/h1-8,16H,9-10H2,(H,19,21)
InChIKeyDPILOJJWPHBADS-UHFFFAOYSA-N
XLogP3.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate
CID 10633555
4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide
CID 13308369
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
N-(4-chlorophenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901174
4-N-(4-chlorophenyl)-5-N-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-dioxolane-4,5-dicarboxamide
CID 11561249
(5R)-N-(4-chlorophenyl)-11-methyl-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527090
N-(4-cyanophenyl)-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxamide
CID 110677837
N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114299762
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(4-chlorophenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3733020
(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide
CID 27331968

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide (CID 57137379) is N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide is O=C1CSC(C(=O)Nc2ccc(Cl)cc2)Cc2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide?
The InChIKey is DPILOJJWPHBADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-12-5-7-13(8-6-12)19-17(21)16-9-11-3-1-2-4-14(11)15(20)10-22-16/h1-8,16H,9-10H2,(H,19,21).
What are the key properties of N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide?
N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide has a molecular weight of 331.82 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide is sourced from PubChem (CID 57137379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).