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

C24H31N5O4S3 — CID 19719817

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

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19719817) has the molecular formula C24H31N5O4S3 and a molecular weight of 549.74 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-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-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19719817
• Molecular Formula: C24H31N5O4S3
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.15
• IUPAC Name: propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCCc1cc(-c2nnc(SCC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)n2C(C)C)cs1
• InChI: InChI=1S/C24H31N5O4S3/c1-7-8-16-9-15(10-34-16)21-27-28-24(29(21)12(2)3)35-11-17(30)26-22-18(23(32)33-13(4)5)14(6)19(36-22)20(25)31/h9-10,12-13H,7-8,11H2,1-6H3,(H2,25,31)(H,26,30)
• InChIKey: UHGJXNITYVBQIJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	5.30
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-propan-2-yl-5-(5-propylthiophen-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-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19719817) is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-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-propan-2-yl-5-(5-propylthiophen-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-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCCc1cc(-c2nnc(SCC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)n2C(C)C)cs1.

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

The InChIKey is UHGJXNITYVBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S3/c1-7-8-16-9-15(10-34-16)21-27-28-24(29(21)12(2)3)35-11-17(30)26-22-18(23(32)33-13(4)5)14(6)19(36-22)20(25)31/h9-10,12-13H,7-8,11H2,1-6H3,(H2,25,31)(H,26,30).

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

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 549.74 g/mol, XLogP of 5.30, 11 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-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19719817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).