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

C22H23N5O3S2 — CID 2977207

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

N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2977207) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 2977207
• Molecular Formula: C22H23N5O3S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.12
• IUPAC Name: N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• SMILES: C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
• InChI: InChI=1S/C22H23N5O3S2/c1-3-11-27-19(9-10-23-21(30)18-8-5-12-31-18)25-26-22(27)32-14-20(29)24-17-7-4-6-16(13-17)15(2)28/h3-8,12-13H,1,9-11,14H2,2H3,(H,23,30)(H,24,29)
• InChIKey: UVMLZCGDRGHUOG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2977207) is N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1.

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

The InChIKey is UVMLZCGDRGHUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-3-11-27-19(9-10-23-21(30)18-8-5-12-31-18)25-26-22(27)32-14-20(29)24-17-7-4-6-16(13-17)15(2)28/h3-8,12-13H,1,9-11,14H2,2H3,(H,23,30)(H,24,29).

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

N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2977207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).