3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine

C31H37ClN2O2S — CID 143520166

IUPAC3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine
SMILESC=Cc1c(/C=C\C)sc(C(=O)N(Cc2cc(-c3ccccc3)ccc2OC)C2CCCCC2)c1Cl.CN
InChIInChI=1S/C30H32ClNO2S.CH5N/c1-4-12-27-25(5-2)28(31)29(35-27)30(33)32(24-15-10-7-11-16-24)20-23-19-22(17-18-26(23)34-3)21-13-8-6-9-14-21;1-2/h4-6,8-9,12-14,17-19,24H,2,7,10-11,15-16,20H2,1,3H3;2H2,1H3/b12-4-;
InChIKeyCKGBTFOYPTUECG-XHNKNCTESA-N
MW537.17 g/mol
LogP8.30
Rot. Bonds8

About 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine

3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine (PubChem CID 143520166) has the molecular formula C31H37ClN2O2S and a molecular weight of 537.17 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine
PubChem CID143520166
Molecular FormulaC31H37ClN2O2S
Molecular Weight537.17 g/mol
Exact Mass536.23
IUPAC Name3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine
SMILESC=Cc1c(/C=C\C)sc(C(=O)N(Cc2cc(-c3ccccc3)ccc2OC)C2CCCCC2)c1Cl.CN
InChIInChI=1S/C30H32ClNO2S.CH5N/c1-4-12-27-25(5-2)28(31)29(35-27)30(33)32(24-15-10-7-11-16-24)20-23-19-22(17-18-26(23)34-3)21-13-8-6-9-14-21;1-2/h4-6,8-9,12-14,17-19,24H,2,7,10-11,15-16,20H2,1,3H3;2H2,1H3/b12-4-;
InChIKeyCKGBTFOYPTUECG-XHNKNCTESA-N
XLogP8.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.17
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine
CID 143520157
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 71097366
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
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-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(4-methylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine;ethane;formaldehyde
CID 143669691
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine?
The IUPAC name of 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine (CID 143520166) is 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine.
What is the SMILES notation for 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine?
The canonical SMILES for 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine is C=Cc1c(/C=C\C)sc(C(=O)N(Cc2cc(-c3ccccc3)ccc2OC)C2CCCCC2)c1Cl.CN.
What is the InChIKey of 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine?
The InChIKey is CKGBTFOYPTUECG-XHNKNCTESA-N. The full InChI is InChI=1S/C30H32ClNO2S.CH5N/c1-4-12-27-25(5-2)28(31)29(35-27)30(33)32(24-15-10-7-11-16-24)20-23-19-22(17-18-26(23)34-3)21-13-8-6-9-14-21;1-2/h4-6,8-9,12-14,17-19,24H,2,7,10-11,15-16,20H2,1,3H3;2H2,1H3/b12-4-;.
What are the key properties of 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine?
3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine has a molecular weight of 537.17 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-4-ethenyl-N-[(2-methoxy-5-phenylphenyl)methyl]-5-[(Z)-prop-1-enyl]thiophene-2-carboxamide;methanamine is sourced from PubChem (CID 143520166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).