ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

C35H39N9O5S — CID 67158431

About ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67158431) has the molecular formula C35H39N9O5S and a molecular weight of 697.82 g/mol. Its IUPAC name is ethyl 3-[[4-(4-methylpiperazin-1-yl)-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-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67158431
• Molecular Formula: C35H39N9O5S
• Molecular Weight: 697.82 g/mol
• Exact Mass: 697.28
• IUPAC Name: ethyl 3-[[4-(4-methylpiperazin-1-yl)-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)c2ccc(N3CCN(C)CC3)cc2NC(=O)c2cc(C)[nH]n2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C35H39N9O5S/c1-6-49-34(48)44-33-25(20-28(50-33)32(47)38-35(3,4)22-10-8-7-9-11-22)29(41-44)37-30(45)24-13-12-23(43-16-14-42(5)15-17-43)19-26(24)36-31(46)27-18-21(2)39-40-27/h7-13,18-20H,6,14-17H2,1-5H3,(H,36,46)(H,38,47)(H,39,40)(H,37,41,45)
• InChIKey: ZSFLZKDPOMCWFG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 166.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-methylpiperazin-1-yl)-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-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 67158431) is ethyl 3-[[4-(4-methylpiperazin-1-yl)-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-[[4-(4-methylpiperazin-1-yl)-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-[[4-(4-methylpiperazin-1-yl)-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)c2ccc(N3CCN(C)CC3)cc2NC(=O)c2cc(C)[nH]n2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

What is the InChIKey of ethyl 3-[[4-(4-methylpiperazin-1-yl)-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 ZSFLZKDPOMCWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O5S/c1-6-49-34(48)44-33-25(20-28(50-33)32(47)38-35(3,4)22-10-8-7-9-11-22)29(41-44)37-30(45)24-13-12-23(43-16-14-42(5)15-17-43)19-26(24)36-31(46)27-18-21(2)39-40-27/h7-13,18-20H,6,14-17H2,1-5H3,(H,36,46)(H,38,47)(H,39,40)(H,37,41,45).

What are the key properties of ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

ethyl 3-[[4-(4-methylpiperazin-1-yl)-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 697.82 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-(4-methylpiperazin-1-yl)-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 67158431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).