N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide

C45H36Cl2F3N3O3S2 — CID 59683591

IUPACN-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(C)c2c1Cl)C1CCC(N(Cc2ccccc2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C45H36Cl2F3N3O3S2/c1-25-8-14-33(49)40-36(25)38(46)42(57-40)45(55)53(24-29-22-28(9-17-35(29)56-2)27-18-20-51-21-19-27)31-12-10-30(11-13-31)52(23-26-6-4-3-5-7-26)44(54)43-39(47)37-32(48)15-16-34(50)41(37)58-43/h3-9,14-22,30-31H,10-13,23-24H2,1-2H3
InChIKeyAFFVKSYNJMXVKJ-UHFFFAOYSA-N
MW858.84 g/mol
LogP12.52
Rot. Bonds10

About N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide

N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide (PubChem CID 59683591) has the molecular formula C45H36Cl2F3N3O3S2 and a molecular weight of 858.84 g/mol. Its IUPAC name is N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide
PubChem CID59683591
Molecular FormulaC45H36Cl2F3N3O3S2
Molecular Weight858.84 g/mol
Exact Mass857.15
IUPAC NameN-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(C)c2c1Cl)C1CCC(N(Cc2ccccc2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C45H36Cl2F3N3O3S2/c1-25-8-14-33(49)40-36(25)38(46)42(57-40)45(55)53(24-29-22-28(9-17-35(29)56-2)27-18-20-51-21-19-27)31-12-10-30(11-13-31)52(23-26-6-4-3-5-7-26)44(54)43-39(47)37-32(48)15-16-34(50)41(37)58-43/h3-9,14-22,30-31H,10-13,23-24H2,1-2H3
InChIKeyAFFVKSYNJMXVKJ-UHFFFAOYSA-N
XLogP12.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.84
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide (CID 59683591) is N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(C)c2c1Cl)C1CCC(N(Cc2ccccc2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is AFFVKSYNJMXVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36Cl2F3N3O3S2/c1-25-8-14-33(49)40-36(25)38(46)42(57-40)45(55)53(24-29-22-28(9-17-35(29)56-2)27-18-20-51-21-19-27)31-12-10-30(11-13-31)52(23-26-6-4-3-5-7-26)44(54)43-39(47)37-32(48)15-16-34(50)41(37)58-43/h3-9,14-22,30-31H,10-13,23-24H2,1-2H3.
What are the key properties of N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide?
N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 858.84 g/mol, XLogP of 12.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).