methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C29H29ClN4O4S2 — CID 17305789

About methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 17305789) has the molecular formula C29H29ClN4O4S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• PubChem CID: 17305789
• Molecular Formula: C29H29ClN4O4S2
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.13
• IUPAC Name: methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1C(C)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C29H29ClN4O4S2/c1-6-14-34-26(18(3)38-22-15-17(2)12-13-21(22)30)32-33-29(34)39-16-23(35)31-27-25(28(36)37-5)24(19(4)40-27)20-10-8-7-9-11-20/h6-13,15,18H,1,14,16H2,2-5H3,(H,31,35)
• InChIKey: IZJANPSFIWCKIW-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	7.12
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-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 17305789) is methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1C(C)Oc1cc(C)ccc1Cl.

What is the InChIKey of methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?

The InChIKey is IZJANPSFIWCKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4S2/c1-6-14-34-26(18(3)38-22-15-17(2)12-13-21(22)30)32-33-29(34)39-16-23(35)31-27-25(28(36)37-5)24(19(4)40-27)20-10-8-7-9-11-20/h6-13,15,18H,1,14,16H2,2-5H3,(H,31,35).

What are the key properties of methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?

methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 597.16 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17305789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).