N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide

C17H16ClNO2S — CID 630464

IUPACN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C17H16ClNO2S/c18-10-14(20)19-17-15(12-8-4-5-9-13(12)22-17)16(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKeyDUPPAIAMUYJWIN-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.04
Rot. Bonds4

About N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide (PubChem CID 630464) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide
PubChem CID630464
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C17H16ClNO2S/c18-10-14(20)19-17-15(12-8-4-5-9-13(12)22-17)16(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKeyDUPPAIAMUYJWIN-UHFFFAOYSA-N
XLogP4.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
N-(3-benzoylthien-2-yl)-2-chloroacetamide
CID 819037
N-(3-Benzoyl-4,5-dimethyl-thiophen-2-yl)-2-chloro-acetamide
CID 615593
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
2-benzamido-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1659787
4-Ethyl-5-methyl-2-{[(2-phenylcyclopropyl)carbonyl]amino}-3-thiophenecarboxamide
CID 2933190
2-(4-Acetylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 3392650
2-(4-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 673603
2-(3-Chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 704777
2-Cinnamamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 723132

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide?
The IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide (CID 630464) is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide.
What is the SMILES notation for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide?
The canonical SMILES for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide is O=C(CCl)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2.
What is the InChIKey of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide?
The InChIKey is DUPPAIAMUYJWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c18-10-14(20)19-17-15(12-8-4-5-9-13(12)22-17)16(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20).
What are the key properties of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide?
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide has a molecular weight of 333.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide is sourced from PubChem (CID 630464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).