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

C38H33ClN6O6S — CID 166348515

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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate (PubChem CID 166348515) has the molecular formula C38H33ClN6O6S and a molecular weight of 737.24 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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate
• PubChem CID: 166348515
• Molecular Formula: C38H33ClN6O6S
• Molecular Weight: 737.24 g/mol
• Exact Mass: 736.19
• 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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate
• SMILES: Cc1ccc(-n2nc(C(=O)OCC(=O)Nc3sc4c(c3C(=O)Nc3c(C)n(C)n(-c5ccccc5)c3=O)CCCC4)c3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C38H33ClN6O6S/c1-21-17-18-24(19-28(21)39)44-36(48)26-14-8-7-13-25(26)33(42-44)38(50)51-20-30(46)40-35-31(27-15-9-10-16-29(27)52-35)34(47)41-32-22(2)43(3)45(37(32)49)23-11-5-4-6-12-23/h4-8,11-14,17-19H,9-10,15-16,20H2,1-3H3,(H,40,46)(H,41,47)
• InChIKey: SNOXKZFHRYZNCD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 146.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.24
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate (CID 166348515) 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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate is Cc1ccc(-n2nc(C(=O)OCC(=O)Nc3sc4c(c3C(=O)Nc3c(C)n(C)n(-c5ccccc5)c3=O)CCCC4)c3ccccc3c2=O)cc1Cl.

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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate?

The InChIKey is SNOXKZFHRYZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN6O6S/c1-21-17-18-24(19-28(21)39)44-36(48)26-14-8-7-13-25(26)33(42-44)38(50)51-20-30(46)40-35-31(27-15-9-10-16-29(27)52-35)34(47)41-32-22(2)43(3)45(37(32)49)23-11-5-4-6-12-23/h4-8,11-14,17-19H,9-10,15-16,20H2,1-3H3,(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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 737.24 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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] 3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 166348515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).