[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid

C29H28ClF2N3O4S — CID 69249503

About [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid (PubChem CID 69249503) has the molecular formula C29H28ClF2N3O4S and a molecular weight of 588.08 g/mol. Its IUPAC name is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid
• PubChem CID: 69249503
• Molecular Formula: C29H28ClF2N3O4S
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.15
• IUPAC Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C1CCC(N(CC2(O)C=C(c3ccncc3)C=CC2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C29H28ClF2N3O4S/c1-34(28(37)38)19-4-6-20(7-5-19)35(16-29(39)12-2-3-18(15-29)17-10-13-33-14-11-17)27(36)26-24(30)23-21(31)8-9-22(32)25(23)40-26/h2-3,8-11,13-15,19-20,39H,4-7,12,16H2,1H3,(H,37,38)
• InChIKey: CZEQXQBGJJPACP-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	6.37
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)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid?

The IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid (CID 69249503) is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid.

What is the SMILES notation for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid?

The canonical SMILES for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(N(CC2(O)C=C(c3ccncc3)C=CC2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid?

The InChIKey is CZEQXQBGJJPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O4S/c1-34(28(37)38)19-4-6-20(7-5-19)35(16-29(39)12-2-3-18(15-29)17-10-13-33-14-11-17)27(36)26-24(30)23-21(31)8-9-22(32)25(23)40-26/h2-3,8-11,13-15,19-20,39H,4-7,12,16H2,1H3,(H,37,38).

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

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid has a molecular weight of 588.08 g/mol, XLogP of 6.37, 6 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)-[(1-hydroxy-3-pyridin-4-ylcyclohexa-2,4-dien-1-yl)methyl]amino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 69249503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).