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

C24H29N5O5S2 — CID 21165203

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

propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 21165203) has the molecular formula C24H29N5O5S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-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-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 21165203
• Molecular Formula: C24H29N5O5S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.16
• IUPAC Name: propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC(C)C
• InChI: InChI=1S/C24H29N5O5S2/c1-6-29-17(11-33-16-9-7-8-14(4)10-16)27-28-24(29)35-12-18(30)26-22-19(23(32)34-13(2)3)15(5)20(36-22)21(25)31/h7-10,13H,6,11-12H2,1-5H3,(H2,25,31)(H,26,30)
• InChIKey: KFEIGUYXJRRNGV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.95
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-[(3-methylphenoxy)methyl]-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-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 21165203) is propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-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-[(3-methylphenoxy)methyl]-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-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC(C)C.

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

The InChIKey is KFEIGUYXJRRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S2/c1-6-29-17(11-33-16-9-7-8-14(4)10-16)27-28-24(29)35-12-18(30)26-22-19(23(32)34-13(2)3)15(5)20(36-22)21(25)31/h7-10,13H,6,11-12H2,1-5H3,(H2,25,31)(H,26,30).

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

propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 3.95, 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-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 21165203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).