benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate

C37H38N6O5S — CID 67030564

About benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate

benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate (PubChem CID 67030564) has the molecular formula C37H38N6O5S and a molecular weight of 678.82 g/mol. Its IUPAC name is benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate
• PubChem CID: 67030564
• Molecular Formula: C37H38N6O5S
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.26
• IUPAC Name: benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate
• SMILES: O=C(Nc1nn(C(=O)OCc2ccccc2)c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C37H38N6O5S/c44-35(28-13-15-29(16-14-28)42-19-21-47-22-20-42)39-34-33-31(43(40-34)37(46)48-25-26-9-3-1-4-10-26)23-32(49-33)36(45)38-30(24-41-17-7-8-18-41)27-11-5-2-6-12-27/h1-6,9-16,23,30H,7-8,17-22,24-25H2,(H,38,45)(H,39,40,44)/t30-/m1/s1
• InChIKey: FDIVDVXPWFBQAX-SSEXGKCCSA-N
• XLogP: 5.94
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate?

The IUPAC name of benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate (CID 67030564) is benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate.

What is the SMILES notation for benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate?

The canonical SMILES for benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate is O=C(Nc1nn(C(=O)OCc2ccccc2)c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate?

The InChIKey is FDIVDVXPWFBQAX-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H38N6O5S/c44-35(28-13-15-29(16-14-28)42-19-21-47-22-20-42)39-34-33-31(43(40-34)37(46)48-25-26-9-3-1-4-10-26)23-32(49-33)36(45)38-30(24-41-17-7-8-18-41)27-11-5-2-6-12-27/h1-6,9-16,23,30H,7-8,17-22,24-25H2,(H,38,45)(H,39,40,44)/t30-/m1/s1.

What are the key properties of benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate?

benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate has a molecular weight of 678.82 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 67030564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).