1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

C25H22ClN5O2S — CID 137309628

About 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 137309628) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 137309628
• Molecular Formula: C25H22ClN5O2S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
• SMILES: CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
• InChI: InChI=1S/C25H22ClN5O2S/c1-3-30(14-22-27-20-7-5-4-6-18(20)23(32)28-22)24(33)21-12-19-15(2)29-31(25(19)34-21)13-16-8-10-17(26)11-9-16/h4-12H,3,13-14H2,1-2H3,(H,27,28,32)
• InChIKey: IKUGQUJEFAAIPA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 137309628) is 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is IKUGQUJEFAAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-3-30(14-22-27-20-7-5-4-6-18(20)23(32)28-22)24(33)21-12-19-15(2)29-31(25(19)34-21)13-16-8-10-17(26)11-9-16/h4-12H,3,13-14H2,1-2H3,(H,27,28,32).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?

1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 137309628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).