N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C23H22ClN3O2S2 — CID 4937991

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H22ClN3O2S2/c24-19-16-10-4-6-12-18(16)31-20(19)21(28)26-23(30)25-17-11-5-3-9-15(17)22(29)27-13-7-1-2-8-14-27/h3-6,9-12H,1-2,7-8,13-14H2,(H2,25,26,28,30)
InChIKeyWESLUMITBDMRSF-UHFFFAOYSA-N
MW472.04 g/mol
LogP5.70
Rot. Bonds3

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4937991) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4937991
Molecular FormulaC23H22ClN3O2S2
Molecular Weight472.04 g/mol
Exact Mass471.08
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H22ClN3O2S2/c24-19-16-10-4-6-12-18(16)31-20(19)21(28)26-23(30)25-17-11-5-3-9-15(17)22(29)27-13-7-1-2-8-14-27/h3-6,9-12H,1-2,7-8,13-14H2,(H2,25,26,28,30)
InChIKeyWESLUMITBDMRSF-UHFFFAOYSA-N
XLogP5.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828
3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 7258590
3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17150441
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 4937958
N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17149452
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4948037
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 4937991) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is WESLUMITBDMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c24-19-16-10-4-6-12-18(16)31-20(19)21(28)26-23(30)25-17-11-5-3-9-15(17)22(29)27-13-7-1-2-8-14-27/h3-6,9-12H,1-2,7-8,13-14H2,(H2,25,26,28,30).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 472.04 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4937991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).