2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

C22H16Cl2N2O3S — CID 21467147

IUPAC2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC(=O)c3sccc32)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N2O3S/c23-14-5-8-16(17(24)12-14)21(28)25-15-6-3-13(4-7-15)22(29)26-10-1-2-19(27)20-18(26)9-11-30-20/h3-9,11-12H,1-2,10H2,(H,25,28)
InChIKeyZESYZNZGBMARQW-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.93
Rot. Bonds3

About 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (PubChem CID 21467147) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
PubChem CID21467147
Molecular FormulaC22H16Cl2N2O3S
Molecular Weight459.35 g/mol
Exact Mass458.03
IUPAC Name2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC(=O)c3sccc32)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N2O3S/c23-14-5-8-16(17(24)12-14)21(28)25-15-6-3-13(4-7-15)22(29)26-10-1-2-19(27)20-18(26)9-11-30-20/h3-9,11-12H,1-2,10H2,(H,25,28)
InChIKeyZESYZNZGBMARQW-UHFFFAOYSA-N
XLogP5.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[4-(6H-phenanthridine-5-carbonyl)phenyl]benzamide
CID 70059373
3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 57030756
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
4-hydroxy-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139709992
2,5-dichloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835031
2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
2,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686691
1-(2,4-dichlorobenzoyl)pyrrolidin-2-one
CID 15614171
5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
CID 19699061
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
2,4-dichloro-N-(4-sulfanylphenyl)benzamide
CID 143459356
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (CID 21467147) is 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCC(=O)c3sccc32)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The InChIKey is ZESYZNZGBMARQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c23-14-5-8-16(17(24)12-14)21(28)25-15-6-3-13(4-7-15)22(29)26-10-1-2-19(27)20-18(26)9-11-30-20/h3-9,11-12H,1-2,10H2,(H,25,28).
What are the key properties of 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide has a molecular weight of 459.35 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 21467147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).