N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H27N3O4S — CID 4139157

About N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 4139157) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 4139157
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)cc(OC)c1OC
• InChI: InChI=1S/C25H27N3O4S/c1-15-8-16(2)10-18(9-15)28-25(19-13-33-14-20(19)27-28)26-23(29)7-6-17-11-21(30-3)24(32-5)22(12-17)31-4/h6-12H,13-14H2,1-5H3,(H,26,29)
• InChIKey: SSVGFVYQAJNYDT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_55_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 4139157) is N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)cc(OC)c1OC.

What is the InChIKey of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is SSVGFVYQAJNYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-15-8-16(2)10-18(9-15)28-25(19-13-33-14-20(19)27-28)26-23(29)7-6-17-11-21(30-3)24(32-5)22(12-17)31-4/h6-12H,13-14H2,1-5H3,(H,26,29).

What are the key properties of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 465.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4139157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).