[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

C29H27ClN4O6S — CID 4844475

About [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 4844475) has the molecular formula C29H27ClN4O6S and a molecular weight of 595.08 g/mol. Its IUPAC name is [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
• PubChem CID: 4844475
• Molecular Formula: C29H27ClN4O6S
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.13
• IUPAC Name: [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
• SMILES: Cc1c(NC(=O)c2c(NC(=O)COC(=O)c3ccc(Cl)cc3O)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H27ClN4O6S/c1-16-25(28(38)34(33(16)2)18-8-4-3-5-9-18)32-26(37)24-20-10-6-7-11-22(20)41-27(24)31-23(36)15-40-29(39)19-13-12-17(30)14-21(19)35/h3-5,8-9,12-14,35H,6-7,10-11,15H2,1-2H3,(H,31,36)(H,32,37)
• InChIKey: YIURSZUYMIYJDG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 131.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?

The IUPAC name of [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (CID 4844475) is [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

What is the SMILES notation for [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?

The canonical SMILES for [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is Cc1c(NC(=O)c2c(NC(=O)COC(=O)c3ccc(Cl)cc3O)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?

The InChIKey is YIURSZUYMIYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O6S/c1-16-25(28(38)34(33(16)2)18-8-4-3-5-9-18)32-26(37)24-20-10-6-7-11-22(20)41-27(24)31-23(36)15-40-29(39)19-13-12-17(30)14-21(19)35/h3-5,8-9,12-14,35H,6-7,10-11,15H2,1-2H3,(H,31,36)(H,32,37).

What are the key properties of [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?

[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 595.08 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 4844475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).