ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

C30H29N7O5S — CID 67158599

About ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67158599) has the molecular formula C30H29N7O5S and a molecular weight of 599.67 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67158599
• Molecular Formula: C30H29N7O5S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.20
• IUPAC Name: ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cc(C)[nH]n2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C30H29N7O5S/c1-5-42-29(41)37-28-20(16-23(43-28)27(40)33-30(3,4)18-11-7-6-8-12-18)24(36-37)32-25(38)19-13-9-10-14-21(19)31-26(39)22-15-17(2)34-35-22/h6-16H,5H2,1-4H3,(H,31,39)(H,33,40)(H,34,35)(H,32,36,38)
• InChIKey: HIBNIWNXHXZVIP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 160.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The IUPAC name of ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 67158599) is ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

What is the SMILES notation for ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The canonical SMILES for ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cc(C)[nH]n2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

What is the InChIKey of ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The InChIKey is HIBNIWNXHXZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O5S/c1-5-42-29(41)37-28-20(16-23(43-28)27(40)33-30(3,4)18-11-7-6-8-12-18)24(36-37)32-25(38)19-13-9-10-14-21(19)31-26(39)22-15-17(2)34-35-22/h6-16H,5H2,1-4H3,(H,31,39)(H,33,40)(H,34,35)(H,32,36,38).

What are the key properties of ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 599.67 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67158599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).