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

C30H28ClF2N3O4S — CID 69233550

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

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid (PubChem CID 69233550) 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-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
• PubChem CID: 69233550
• Molecular Formula: C30H28ClF2N3O4S
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.15
• IUPAC Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
• SMILES: COc1ccc(-c2ccccn2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1
• InChI: InChI=1S/C30H28ClF2N3O4S/c1-40-24-12-7-18(23-4-2-3-13-34-23)14-19(24)16-36(20-8-5-17(6-9-20)15-35-30(38)39)29(37)28-26(31)25-21(32)10-11-22(33)27(25)41-28/h2-4,7,10-14,17,20,35H,5-6,8-9,15-16H2,1H3,(H,38,39)
• InChIKey: XXJHUPJOIFJVKN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid (CID 69233550) is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-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-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid is COc1ccc(-c2ccccn2)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-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?

The InChIKey is XXJHUPJOIFJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O4S/c1-40-24-12-7-18(23-4-2-3-13-34-23)14-19(24)16-36(20-8-5-17(6-9-20)15-35-30(38)39)29(37)28-26(31)25-21(32)10-11-22(33)27(25)41-28/h2-4,7,10-14,17,20,35H,5-6,8-9,15-16H2,1H3,(H,38,39).

What are the key properties of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid?

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-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-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69233550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).