3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H28ClF2N3O2S — CID 24954397

IUPAC3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H28ClF2N3O2S/c1-36-22-8-10-23(11-9-22)37(31(38)30-28(32)27-24(33)12-13-25(34)29(27)40-30)17-21-15-20(7-14-26(21)39-2)19-5-3-18(16-35)4-6-19/h3-7,12-15,22-23,36H,8-11,17H2,1-2H3
InChIKeyFLRGTMFGANEFEN-UHFFFAOYSA-N
MW580.10 g/mol
LogP7.55
Rot. Bonds7

About 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954397) has the molecular formula C31H28ClF2N3O2S and a molecular weight of 580.10 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24954397
Molecular FormulaC31H28ClF2N3O2S
Molecular Weight580.10 g/mol
Exact Mass579.16
IUPAC Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H28ClF2N3O2S/c1-36-22-8-10-23(11-9-22)37(31(38)30-28(32)27-24(33)12-13-25(34)29(27)40-30)17-21-15-20(7-14-26(21)39-2)19-5-3-18(16-35)4-6-19/h3-7,12-15,22-23,36H,8-11,17H2,1-2H3
InChIKeyFLRGTMFGANEFEN-UHFFFAOYSA-N
XLogP7.55
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954397) is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FLRGTMFGANEFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N3O2S/c1-36-22-8-10-23(11-9-22)37(31(38)30-28(32)27-24(33)12-13-25(34)29(27)40-30)17-21-15-20(7-14-26(21)39-2)19-5-3-18(16-35)4-6-19/h3-7,12-15,22-23,36H,8-11,17H2,1-2H3.
What are the key properties of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 580.10 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24954397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).