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

C38H33ClN6O5S — CID 167804981

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate

[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 167804981) has the molecular formula C38H33ClN6O5S and a molecular weight of 721.24 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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate.

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate
• PubChem CID: 167804981
• Molecular Formula: C38H33ClN6O5S
• Molecular Weight: 721.24 g/mol
• Exact Mass: 720.19
• 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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate
• SMILES: Cc1c(NC(=O)c2c(NC(=O)COC(=O)c3cc(-c4ccccc4Cl)n(-c4ccccc4)n3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C38H33ClN6O5S/c1-23-34(37(48)45(43(23)2)25-15-7-4-8-16-25)41-35(47)33-27-18-10-12-20-31(27)51-36(33)40-32(46)22-50-38(49)29-21-30(26-17-9-11-19-28(26)39)44(42-29)24-13-5-3-6-14-24/h3-9,11,13-17,19,21H,10,12,18,20,22H2,1-2H3,(H,40,46)(H,41,47)
• InChIKey: LUCHDIWGNCKTPG-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 129.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.24
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate?

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate (CID 167804981) 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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate.

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate?

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate is Cc1c(NC(=O)c2c(NC(=O)COC(=O)c3cc(-c4ccccc4Cl)n(-c4ccccc4)n3)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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate?

The InChIKey is LUCHDIWGNCKTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN6O5S/c1-23-34(37(48)45(43(23)2)25-15-7-4-8-16-25)41-35(47)33-27-18-10-12-20-31(27)51-36(33)40-32(46)22-50-38(49)29-21-30(26-17-9-11-19-28(26)39)44(42-29)24-13-5-3-6-14-24/h3-9,11,13-17,19,21H,10,12,18,20,22H2,1-2H3,(H,40,46)(H,41,47).

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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate?

[2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 721.24 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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] 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 167804981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).