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

C21H22ClN5O2S2 — CID 2212582

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

N-[2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2212582) has the molecular formula C21H22ClN5O2S2 and a molecular weight of 476.03 g/mol. Its IUPAC name is N-[2-[5-[2-(3-chloro-2-methylanilino)-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-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 2212582
• Molecular Formula: C21H22ClN5O2S2
• Molecular Weight: 476.03 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-[2-[5-[2-(3-chloro-2-methylanilino)-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(Cl)c1C
• InChI: InChI=1S/C21H22ClN5O2S2/c1-3-11-27-18(9-10-23-20(29)17-8-5-12-30-17)25-26-21(27)31-13-19(28)24-16-7-4-6-15(22)14(16)2/h3-8,12H,1,9-11,13H2,2H3,(H,23,29)(H,24,28)
• InChIKey: FXVNLVLTVBISMH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-2-methylanilino)-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-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2212582) is N-[2-[5-[2-(3-chloro-2-methylanilino)-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-chloro-2-methylanilino)-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-chloro-2-methylanilino)-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(Cl)c1C.

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

The InChIKey is FXVNLVLTVBISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S2/c1-3-11-27-18(9-10-23-20(29)17-8-5-12-30-17)25-26-21(27)31-13-19(28)24-16-7-4-6-15(22)14(16)2/h3-8,12H,1,9-11,13H2,2H3,(H,23,29)(H,24,28).

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

N-[2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 476.03 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2212582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).