3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C35H30Cl3N3O3S — CID 73331874

IUPAC3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1C(=O)NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(Cl)c(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C35H30Cl3N3O3S/c1-44-29-8-3-2-7-26(29)34(42)40-24-9-11-25(12-10-24)41(20-21-5-4-6-23(19-21)22-15-17-39-18-16-22)35(43)33-30(37)27-13-14-28(36)31(38)32(27)45-33/h2-8,13-19,24-25H,9-12,20H2,1H3,(H,40,42)
InChIKeyJOHYJGTXDZDEOL-UHFFFAOYSA-N
MW679.07 g/mol
LogP9.32
Rot. Bonds8

About 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 73331874) has the molecular formula C35H30Cl3N3O3S and a molecular weight of 679.07 g/mol. Its IUPAC name is 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID73331874
Molecular FormulaC35H30Cl3N3O3S
Molecular Weight679.07 g/mol
Exact Mass677.11
IUPAC Name3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1C(=O)NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(Cl)c(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C35H30Cl3N3O3S/c1-44-29-8-3-2-7-26(29)34(42)40-24-9-11-25(12-10-24)41(20-21-5-4-6-23(19-21)22-15-17-39-18-16-22)35(43)33-30(37)27-13-14-28(36)31(38)32(27)45-33/h2-8,13-19,24-25H,9-12,20H2,1H3,(H,40,42)
InChIKeyJOHYJGTXDZDEOL-UHFFFAOYSA-N
XLogP9.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.07
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332655
N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide
CID 73332502
3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73330721
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332188
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479968
N-[4-(methylamino)cyclohexyl]-5-phenyl-N-[(3-pyridin-4-ylphenyl)methyl]furan-2-carboxamide
CID 71453326
3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 67585507
2-methoxy-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]benzamide
CID 1235931

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 73331874) is 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccccc1C(=O)NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(Cl)c(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JOHYJGTXDZDEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl3N3O3S/c1-44-29-8-3-2-7-26(29)34(42)40-24-9-11-25(12-10-24)41(20-21-5-4-6-23(19-21)22-15-17-39-18-16-22)35(43)33-30(37)27-13-14-28(36)31(38)32(27)45-33/h2-8,13-19,24-25H,9-12,20H2,1H3,(H,40,42).
What are the key properties of 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 679.07 g/mol, XLogP of 9.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 73331874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).