propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C24H29N5O4S3 — CID 19722623

About propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19722623) has the molecular formula C24H29N5O4S3 and a molecular weight of 547.73 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19722623
• Molecular Formula: C24H29N5O4S3
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.14
• IUPAC Name: propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: Cc1c(C(N)=O)sc(NC(=O)CSc2nnc(-c3csc4c3CCC(C)C4)n2C)c1C(=O)OC(C)C
• InChI: InChI=1S/C24H29N5O4S3/c1-11(2)33-23(32)18-13(4)19(20(25)31)36-22(18)26-17(30)10-35-24-28-27-21(29(24)5)15-9-34-16-8-12(3)6-7-14(15)16/h9,11-12H,6-8,10H2,1-5H3,(H2,25,31)(H,26,30)
• InChIKey: WCXDYMDYPVTBFA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19722623) is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)CSc2nnc(-c3csc4c3CCC(C)C4)n2C)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is WCXDYMDYPVTBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S3/c1-11(2)33-23(32)18-13(4)19(20(25)31)36-22(18)26-17(30)10-35-24-28-27-21(29(24)5)15-9-34-16-8-12(3)6-7-14(15)16/h9,11-12H,6-8,10H2,1-5H3,(H2,25,31)(H,26,30).

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

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 547.73 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19722623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).