3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide

C30H28ClNO3S — CID 143670493

IUPAC3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C30H28ClNO3S/c1-35-26-16-15-22(21-13-11-20(19-33)12-14-21)17-23(26)18-32(24-7-3-2-4-8-24)30(34)29-28(31)25-9-5-6-10-27(25)36-29/h5-6,9-17,19,24H,2-4,7-8,18H2,1H3
InChIKeyXMUAPUFPDVKWPO-UHFFFAOYSA-N
MW518.08 g/mol
LogP8.02
Rot. Bonds7

About 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670493) has the molecular formula C30H28ClNO3S and a molecular weight of 518.08 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID143670493
Molecular FormulaC30H28ClNO3S
Molecular Weight518.08 g/mol
Exact Mass517.15
IUPAC Name3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C30H28ClNO3S/c1-35-26-16-15-22(21-13-11-20(19-33)12-14-21)17-23(26)18-32(24-7-3-2-4-8-24)30(34)29-28(31)25-9-5-6-10-27(25)36-29/h5-6,9-17,19,24H,2-4,7-8,18H2,1H3
InChIKeyXMUAPUFPDVKWPO-UHFFFAOYSA-N
XLogP8.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 71097366
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
3-chloro-N-(4-ethylcyclohexyl)-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88949667
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
CID 69232963
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683609
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71072214
3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine
CID 143520166

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide (CID 143670493) is 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(C=O)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XMUAPUFPDVKWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO3S/c1-35-26-16-15-22(21-13-11-20(19-33)12-14-21)17-23(26)18-32(24-7-3-2-4-8-24)30(34)29-28(31)25-9-5-6-10-27(25)36-29/h5-6,9-17,19,24H,2-4,7-8,18H2,1H3.
What are the key properties of 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 518.08 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).