N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide

C32H31ClF2N2O3S — CID 143670390

IUPACN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccnc(C(C)=O)c2)cc1CN(CC1CCC(C)CC1)C(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C32H31ClF2N2O3S/c1-18-4-6-20(7-5-18)16-37(32(39)31-29(33)28-24(34)9-10-25(35)30(28)41-31)17-23-14-21(8-11-27(23)40-3)22-12-13-36-26(15-22)19(2)38/h8-15,18,20H,4-7,16-17H2,1-3H3
InChIKeyLQTPCEQUBYJWGE-UHFFFAOYSA-N
MW597.13 g/mol
LogP8.57
Rot. Bonds8

About N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide

N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670390) has the molecular formula C32H31ClF2N2O3S and a molecular weight of 597.13 g/mol. Its IUPAC name is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID143670390
Molecular FormulaC32H31ClF2N2O3S
Molecular Weight597.13 g/mol
Exact Mass596.17
IUPAC NameN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccnc(C(C)=O)c2)cc1CN(CC1CCC(C)CC1)C(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C32H31ClF2N2O3S/c1-18-4-6-20(7-5-18)16-37(32(39)31-29(33)28-24(34)9-10-25(35)30(28)41-31)17-23-14-21(8-11-27(23)40-3)22-12-13-36-26(15-22)19(2)38/h8-15,18,20H,4-7,16-17H2,1-3H3
InChIKeyLQTPCEQUBYJWGE-UHFFFAOYSA-N
XLogP8.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.13
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide
CID 143670155
3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670264
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate
CID 69166309
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979
3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143520110
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683566
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
CID 69187609

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (CID 143670390) is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccnc(C(C)=O)c2)cc1CN(CC1CCC(C)CC1)C(=O)c1sc2c(F)ccc(F)c2c1Cl.
What is the InChIKey of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LQTPCEQUBYJWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N2O3S/c1-18-4-6-20(7-5-18)16-37(32(39)31-29(33)28-24(34)9-10-25(35)30(28)41-31)17-23-14-21(8-11-27(23)40-3)22-12-13-36-26(15-22)19(2)38/h8-15,18,20H,4-7,16-17H2,1-3H3.
What are the key properties of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 597.13 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).