methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C19H20N4O3S3 — CID 19725551

About methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19725551) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19725551
• Molecular Formula: C19H20N4O3S3
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.07
• IUPAC Name: methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1cccs1
• InChI: InChI=1S/C19H20N4O3S3/c1-5-8-23-16(13-7-6-9-27-13)21-22-19(23)28-10-14(24)20-17-15(18(25)26-4)11(2)12(3)29-17/h5-7,9H,1,8,10H2,2-4H3,(H,20,24)
• InChIKey: PTOSZPXRAWYTPX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19725551) is methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1cccs1.

What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is PTOSZPXRAWYTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-5-8-23-16(13-7-6-9-27-13)21-22-19(23)28-10-14(24)20-17-15(18(25)26-4)11(2)12(3)29-17/h5-7,9H,1,8,10H2,2-4H3,(H,20,24).

What are the key properties of methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19725551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).