3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C27H24ClF2N3O2S — CID 71097545

IUPAC3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2cnccn2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1
InChIInChI=1S/C27H24ClF2N3O2S/c1-35-22-10-7-16(21-14-31-11-12-32-21)13-17(22)15-33(18-5-3-2-4-6-18)27(34)26-24(28)23-19(29)8-9-20(30)25(23)36-26/h7-14,18H,2-6,15H2,1H3
InChIKeyDSYJTJVYCQLRNP-UHFFFAOYSA-N
MW528.02 g/mol
LogP7.27
Rot. Bonds6

About 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71097545) has the molecular formula C27H24ClF2N3O2S and a molecular weight of 528.02 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71097545
Molecular FormulaC27H24ClF2N3O2S
Molecular Weight528.02 g/mol
Exact Mass527.12
IUPAC Name3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2cnccn2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1
InChIInChI=1S/C27H24ClF2N3O2S/c1-35-22-10-7-16(21-14-31-11-12-32-21)13-17(22)15-33(18-5-3-2-4-6-18)27(34)26-24(28)23-19(29)8-9-20(30)25(23)36-26/h7-14,18H,2-6,15H2,1H3
InChIKeyDSYJTJVYCQLRNP-UHFFFAOYSA-N
XLogP7.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
3-chloro-N-cyclohexyl-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 143520327
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143669765
methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
CID 143670421
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
[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-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815575
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
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71097545) is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2cnccn2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DSYJTJVYCQLRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O2S/c1-35-22-10-7-16(21-14-31-11-12-32-21)13-17(22)15-33(18-5-3-2-4-6-18)27(34)26-24(28)23-19(29)8-9-20(30)25(23)36-26/h7-14,18H,2-6,15H2,1H3.
What are the key properties of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 528.02 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).