N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C21H22N4O3S2 — CID 2958223

About N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2958223) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 2958223
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• SMILES: C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1cccs1
• InChI: InChI=1S/C21H22N4O3S2/c1-4-11-25-19(14(2)22-20(27)18-6-5-12-29-18)23-24-21(25)30-13-17(26)15-7-9-16(28-3)10-8-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,27)
• InChIKey: UZEIZTATHGADJM-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2958223) is N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1cccs1.

What is the InChIKey of N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is UZEIZTATHGADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-4-11-25-19(14(2)22-20(27)18-6-5-12-29-18)23-24-21(25)30-13-17(26)15-7-9-16(28-3)10-8-15/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,27).

What are the key properties of N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2958223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).