N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide

C17H12ClN5O2S2 — CID 67400849

About N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 67400849) has the molecular formula C17H12ClN5O2S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
• PubChem CID: 67400849
• Molecular Formula: C17H12ClN5O2S2
• Molecular Weight: 417.90 g/mol
• Exact Mass: 417.01
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)c1cc2c(NC(=O)c3nccs3)[nH]nc2s1
• InChI: InChI=1S/C17H12ClN5O2S2/c18-11-4-2-1-3-9(11)8-20-14(24)12-7-10-13(22-23-16(10)27-12)21-15(25)17-19-5-6-26-17/h1-7H,8H2,(H,20,24)(H2,21,22,23,25)
• InChIKey: QUMIBXIWBVPQFX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.90
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 67400849) is N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide is O=C(NCc1ccccc1Cl)c1cc2c(NC(=O)c3nccs3)[nH]nc2s1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The InChIKey is QUMIBXIWBVPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S2/c18-11-4-2-1-3-9(11)8-20-14(24)12-7-10-13(22-23-16(10)27-12)21-15(25)17-19-5-6-26-17/h1-7H,8H2,(H,20,24)(H2,21,22,23,25).

What are the key properties of N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide?

N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-(1,3-thiazole-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 67400849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).