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

C27H27ClN4O4S2 — CID 19641406

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

methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19641406) has the molecular formula C27H27ClN4O4S2 and a molecular weight of 571.12 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19641406
• Molecular Formula: C27H27ClN4O4S2
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.12
• IUPAC Name: methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(C(C)Oc2cc(C)c(Cl)c(C)c2)n1C
• InChI: InChI=1S/C27H27ClN4O4S2/c1-15-11-19(12-16(2)23(15)28)36-17(3)24-30-31-27(32(24)4)38-14-21(33)29-25-22(26(34)35-5)20(13-37-25)18-9-7-6-8-10-18/h6-13,17H,14H2,1-5H3,(H,29,33)
• InChIKey: LXOFJVNOWGODCB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19641406) is methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(C(C)Oc2cc(C)c(Cl)c(C)c2)n1C.

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

The InChIKey is LXOFJVNOWGODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S2/c1-15-11-19(12-16(2)23(15)28)36-17(3)24-30-31-27(32(24)4)38-14-21(33)29-25-22(26(34)35-5)20(13-37-25)18-9-7-6-8-10-18/h6-13,17H,14H2,1-5H3,(H,29,33).

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

methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 571.12 g/mol, XLogP of 6.47, 9 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-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19641406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).