propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H34N4O4S2 — CID 17264168

About propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17264168) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 17264168
• Molecular Formula: C27H34N4O4S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.20
• IUPAC Name: propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)nnc1C(C)Oc1ccccc1C
• InChI: InChI=1S/C27H34N4O4S2/c1-6-31-24(18(5)35-20-13-9-7-11-17(20)4)29-30-27(31)36-15-22(32)28-25-23(26(33)34-16(2)3)19-12-8-10-14-21(19)37-25/h7,9,11,13,16,18H,6,8,10,12,14-15H2,1-5H3,(H,28,32)
• InChIKey: WEKYXEHSNGSLMB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17264168) is propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)nnc1C(C)Oc1ccccc1C.

What is the InChIKey of propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WEKYXEHSNGSLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-6-31-24(18(5)35-20-13-9-7-11-17(20)4)29-30-27(31)36-15-22(32)28-25-23(26(33)34-16(2)3)19-12-8-10-14-21(19)37-25/h7,9,11,13,16,18H,6,8,10,12,14-15H2,1-5H3,(H,28,32).

What are the key properties of propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 542.73 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17264168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).