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

C29H31N5O4S3 — CID 17307597

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

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17307597) has the molecular formula C29H31N5O4S3 and a molecular weight of 609.80 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-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-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17307597
• Molecular Formula: C29H31N5O4S3
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.15
• IUPAC Name: propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C29H31N5O4S3/c1-7-12-34-26(20-13-39-18(6)23(20)19-10-8-16(4)9-11-19)32-33-29(34)40-14-21(35)31-27-22(28(37)38-15(2)3)17(5)24(41-27)25(30)36/h7-11,13,15H,1,12,14H2,2-6H3,(H2,30,36)(H,31,35)
• InChIKey: SFUHETJUZBBUCG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-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-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17307597) is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-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-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-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-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1csc(C)c1-c1ccc(C)cc1.

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

The InChIKey is SFUHETJUZBBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S3/c1-7-12-34-26(20-13-39-18(6)23(20)19-10-8-16(4)9-11-19)32-33-29(34)40-14-21(35)31-27-22(28(37)38-15(2)3)17(5)24(41-27)25(30)36/h7-11,13,15H,1,12,14H2,2-6H3,(H2,30,36)(H,31,35).

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

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 609.80 g/mol, XLogP of 6.24, 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-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17307597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).