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

C29H31N5O3S2 — CID 17381885

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

methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 17381885) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• PubChem CID: 17381885
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H31N5O3S2/c1-7-14-34-26(20-10-12-21(13-11-20)33(4)5)31-32-29(34)39-17-24(35)30-27-25(28(36)37-6)23(16-38-27)22-15-18(2)8-9-19(22)3/h7-13,15-16H,1,14,17H2,2-6H3,(H,30,35)
• InChIKey: LVGKETCVNSKGEE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 17381885) is methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1-c1ccc(N(C)C)cc1.

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

The InChIKey is LVGKETCVNSKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-7-14-34-26(20-10-12-21(13-11-20)33(4)5)31-32-29(34)39-17-24(35)30-27-25(28(36)37-6)23(16-38-27)22-15-18(2)8-9-19(22)3/h7-13,15-16H,1,14,17H2,2-6H3,(H,30,35).

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

methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).