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

C25H31N5O4S3 — CID 19722721

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

propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19722721) has the molecular formula C25H31N5O4S3 and a molecular weight of 561.76 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 19722721
• Molecular Formula: C25H31N5O4S3
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.15
• IUPAC Name: propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C25H31N5O4S3/c1-6-30-22(16-10-35-17-9-13(4)7-8-15(16)17)28-29-25(30)36-11-18(31)27-23-19(24(33)34-12(2)3)14(5)20(37-23)21(26)32/h10,12-13H,6-9,11H2,1-5H3,(H2,26,32)(H,27,31)
• InChIKey: CMMDCDREICALGM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19722721) is propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1csc2c1CCC(C)C2.

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

The InChIKey is CMMDCDREICALGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S3/c1-6-30-22(16-10-35-17-9-13(4)7-8-15(16)17)28-29-25(30)36-11-18(31)27-23-19(24(33)34-12(2)3)14(5)20(37-23)21(26)32/h10,12-13H,6-9,11H2,1-5H3,(H2,26,32)(H,27,31).

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

propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 561.76 g/mol, XLogP of 4.92, 9 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-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19722721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).