methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C27H30N4O4S3 — CID 19721955

About methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 19721955) has the molecular formula C27H30N4O4S3 and a molecular weight of 570.76 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 19721955
• Molecular Formula: C27H30N4O4S3
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.14
• IUPAC Name: methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: CCc1c(-c2nnc(SCC(=O)Nc3scc(-c4ccc(OC)cc4)c3C(=O)OC)n2C(C)C)csc1C
• InChI: InChI=1S/C27H30N4O4S3/c1-7-19-16(4)36-13-21(19)24-29-30-27(31(24)15(2)3)38-14-22(32)28-25-23(26(33)35-6)20(12-37-25)17-8-10-18(34-5)11-9-17/h8-13,15H,7,14H2,1-6H3,(H,28,32)
• InChIKey: QSFVXTKJXHJZRQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 19721955) is methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCc1c(-c2nnc(SCC(=O)Nc3scc(-c4ccc(OC)cc4)c3C(=O)OC)n2C(C)C)csc1C.

What is the InChIKey of methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The InChIKey is QSFVXTKJXHJZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S3/c1-7-19-16(4)36-13-21(19)24-29-30-27(31(24)15(2)3)38-14-22(32)28-25-23(26(33)35-6)20(12-37-25)17-8-10-18(34-5)11-9-17/h8-13,15H,7,14H2,1-6H3,(H,28,32).

What are the key properties of methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 570.76 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19721955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).