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

C28H36N4O4S2 — CID 19732964

About propan-2-yl 2-[[2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-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-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19732964) has the molecular formula C28H36N4O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-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-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19732964
• Molecular Formula: C28H36N4O4S2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.22
• IUPAC Name: propan-2-yl 2-[[2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-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)nnc1-c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C28H36N4O4S2/c1-6-32-25(19-11-13-20(14-12-19)35-15-17(2)3)30-31-28(32)37-16-23(33)29-26-24(27(34)36-18(4)5)21-9-7-8-10-22(21)38-26/h11-14,17-18H,6-10,15-16H2,1-5H3,(H,29,33)
• InChIKey: LWNBIRWNGGGNTA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	6.24
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-[4-(2-methylpropoxy)phenyl]-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-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19732964) is propan-2-yl 2-[[2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-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-[4-(2-methylpropoxy)phenyl]-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-[4-(2-methylpropoxy)phenyl]-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)nnc1-c1ccc(OCC(C)C)cc1.

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

The InChIKey is LWNBIRWNGGGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S2/c1-6-32-25(19-11-13-20(14-12-19)35-15-17(2)3)30-31-28(32)37-16-23(33)29-26-24(27(34)36-18(4)5)21-9-7-8-10-22(21)38-26/h11-14,17-18H,6-10,15-16H2,1-5H3,(H,29,33).

What are the key properties of propan-2-yl 2-[[2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-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-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 556.75 g/mol, XLogP of 6.24, 11 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-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19732964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).