3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine

C32H32ClN3OS — CID 142391870

IUPAC3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine
SMILESCN.O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccc3ccccc3n2)c1)C1CCCCC1
InChIInChI=1S/C31H27ClN2OS.CH5N/c32-29-25-14-5-7-16-28(25)36-30(29)31(35)34(24-12-2-1-3-13-24)20-21-9-8-11-23(19-21)27-18-17-22-10-4-6-15-26(22)33-27;1-2/h4-11,14-19,24H,1-3,12-13,20H2;2H2,1H3
InChIKeyOZGZXGDYLZMEBI-UHFFFAOYSA-N
MW542.15 g/mol
LogP8.32
Rot. Bonds5

About 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine

3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine (PubChem CID 142391870) has the molecular formula C32H32ClN3OS and a molecular weight of 542.15 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine
PubChem CID142391870
Molecular FormulaC32H32ClN3OS
Molecular Weight542.15 g/mol
Exact Mass541.20
IUPAC Name3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine
SMILESCN.O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccc3ccccc3n2)c1)C1CCCCC1
InChIInChI=1S/C31H27ClN2OS.CH5N/c32-29-25-14-5-7-16-28(25)36-30(29)31(35)34(24-12-2-1-3-13-24)20-21-9-8-11-23(19-21)27-18-17-22-10-4-6-15-26(22)33-27;1-2/h4-11,14-19,24H,1-3,12-13,20H2;2H2,1H3
InChIKeyOZGZXGDYLZMEBI-UHFFFAOYSA-N
XLogP8.32
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.15
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 142391879
3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
3-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3678478
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791
3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73330721
3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 102866935
3-chloro-1-benzothiophene-2-carbaldehyde;methanamine;N-methyl-N-[[3-(3-methylphenyl)phenyl]methyl]cyclohexanamine
CID 142391929
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 70960198
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine?
The IUPAC name of 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine (CID 142391870) is 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine.
What is the SMILES notation for 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine?
The canonical SMILES for 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine is CN.O=C(c1sc2ccccc2c1Cl)N(Cc1cccc(-c2ccc3ccccc3n2)c1)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine?
The InChIKey is OZGZXGDYLZMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2OS.CH5N/c32-29-25-14-5-7-16-28(25)36-30(29)31(35)34(24-12-2-1-3-13-24)20-21-9-8-11-23(19-21)27-18-17-22-10-4-6-15-26(22)33-27;1-2/h4-11,14-19,24H,1-3,12-13,20H2;2H2,1H3.
What are the key properties of 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine?
3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine has a molecular weight of 542.15 g/mol, XLogP of 8.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-N-[(3-quinolin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide;methanamine is sourced from PubChem (CID 142391870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).