ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

C29H25N5O3S2 — CID 2495978

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

ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2495978) has the molecular formula C29H25N5O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• PubChem CID: 2495978
• Molecular Formula: C29H25N5O3S2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.14
• IUPAC Name: ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C
• InChI: InChI=1S/C29H25N5O3S2/c1-3-37-28(36)22-16-24(20-11-5-4-6-12-20)39-27(22)31-25(35)18-38-29-33-32-26(21-13-9-15-30-17-21)34(29)23-14-8-7-10-19(23)2/h4-17H,3,18H2,1-2H3,(H,31,35)
• InChIKey: QPMFLHYIJSLJJQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2495978) is ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C.

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

The InChIKey is QPMFLHYIJSLJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S2/c1-3-37-28(36)22-16-24(20-11-5-4-6-12-20)39-27(22)31-25(35)18-38-29-33-32-26(21-13-9-15-30-17-21)34(29)23-14-8-7-10-19(23)2/h4-17H,3,18H2,1-2H3,(H,31,35).

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

ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 555.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2495978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).