3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide

C18H20ClNO2S — CID 675725

IUPAC3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NCCC3=CCCCC3)sc2c1
InChIInChI=1S/C18H20ClNO2S/c1-22-13-7-8-14-15(11-13)23-17(16(14)19)18(21)20-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,20,21)
InChIKeyNUSMBYQLSYEOLT-UHFFFAOYSA-N
MW349.88 g/mol
LogP5.18
Rot. Bonds5

About 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 675725) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID675725
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NCCC3=CCCCC3)sc2c1
InChIInChI=1S/C18H20ClNO2S/c1-22-13-7-8-14-15(11-13)23-17(16(14)19)18(21)20-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,20,21)
InChIKeyNUSMBYQLSYEOLT-UHFFFAOYSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 106174239
N-[2-(cyclopenten-1-yl)ethyl]-2-hydroxy-5-methoxybenzamide
CID 103842410
N-[2-(cyclohexen-1-yl)ethyl]-6-methoxyquinoline-2-carboxamide
CID 17489789
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]propanediamide
CID 108942894
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 2377769
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 675725) is 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NCCC3=CCCCC3)sc2c1.
What is the InChIKey of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is NUSMBYQLSYEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-22-13-7-8-14-15(11-13)23-17(16(14)19)18(21)20-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,20,21).
What are the key properties of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 349.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 675725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).