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

C31H30Cl2F2N2O4S2 — CID 88947925

IUPAC3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)Cl)CC1
InChIInChI=1S/C31H30Cl2F2N2O4S2/c1-36(33)21-7-9-22(10-8-21)37(31(38)30-28(32)27-24(34)13-14-25(35)29(27)42-30)17-20-16-19(6-15-26(20)41-2)18-4-11-23(12-5-18)43(3,39)40/h4-6,11-16,21-22H,7-10,17H2,1-3H3
InChIKeyDFMZPZTYIFLQCN-UHFFFAOYSA-N
MW667.63 g/mol
LogP7.95
Rot. Bonds8

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

3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 88947925) has the molecular formula C31H30Cl2F2N2O4S2 and a molecular weight of 667.63 g/mol. Its IUPAC name is 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID88947925
Molecular FormulaC31H30Cl2F2N2O4S2
Molecular Weight667.63 g/mol
Exact Mass666.10
IUPAC Name3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)Cl)CC1
InChIInChI=1S/C31H30Cl2F2N2O4S2/c1-36(33)21-7-9-22(10-8-21)37(31(38)30-28(32)27-24(34)13-14-25(35)29(27)42-30)17-20-16-19(6-15-26(20)41-2)18-4-11-23(12-5-18)43(3,39)40/h4-6,11-16,21-22H,7-10,17H2,1-3H3
InChIKeyDFMZPZTYIFLQCN-UHFFFAOYSA-N
XLogP7.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 88947925) is 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DFMZPZTYIFLQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O4S2/c1-36(33)21-7-9-22(10-8-21)37(31(38)30-28(32)27-24(34)13-14-25(35)29(27)42-30)17-20-16-19(6-15-26(20)41-2)18-4-11-23(12-5-18)43(3,39)40/h4-6,11-16,21-22H,7-10,17H2,1-3H3.
What are the key properties of 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 667.63 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 88947925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).