[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid

C30H28ClF2N3O4S — CID 69233763

IUPAC[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
SMILESCOc1ccc(-c2cccnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1
InChIInChI=1S/C30H28ClF2N3O4S/c1-40-24-11-6-18(19-3-2-12-34-15-19)13-20(24)16-36(21-7-4-17(5-8-21)14-35-30(38)39)29(37)28-26(31)25-22(32)9-10-23(33)27(25)41-28/h2-3,6,9-13,15,17,21,35H,4-5,7-8,14,16H2,1H3,(H,38,39)
InChIKeySBXGAWKERQJCFZ-UHFFFAOYSA-N
MW600.09 g/mol
LogP7.37
Rot. Bonds8

About [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid (PubChem CID 69233763) has the molecular formula C30H28ClF2N3O4S and a molecular weight of 600.09 g/mol. Its IUPAC name is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
PubChem CID69233763
Molecular FormulaC30H28ClF2N3O4S
Molecular Weight600.09 g/mol
Exact Mass599.15
IUPAC Name[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
SMILESCOc1ccc(-c2cccnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1
InChIInChI=1S/C30H28ClF2N3O4S/c1-40-24-11-6-18(19-3-2-12-34-15-19)13-20(24)16-36(21-7-4-17(5-8-21)14-35-30(38)39)29(37)28-26(31)25-22(32)9-10-23(33)27(25)41-28/h2-3,6,9-13,15,17,21,35H,4-5,7-8,14,16H2,1H3,(H,38,39)
InChIKeySBXGAWKERQJCFZ-UHFFFAOYSA-N
XLogP7.37
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid 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 [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid (CID 69233763) is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid is COc1ccc(-c2cccnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1.
What is the InChIKey of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?
The InChIKey is SBXGAWKERQJCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O4S/c1-40-24-11-6-18(19-3-2-12-34-15-19)13-20(24)16-36(21-7-4-17(5-8-21)14-35-30(38)39)29(37)28-26(31)25-22(32)9-10-23(33)27(25)41-28/h2-3,6,9-13,15,17,21,35H,4-5,7-8,14,16H2,1H3,(H,38,39).
What are the key properties of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid has a molecular weight of 600.09 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69233763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).