diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C28H33ClFN5O6S2 — CID 99661215

About diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99661215) has the molecular formula C28H33ClFN5O6S2 and a molecular weight of 654.19 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99661215
• Molecular Formula: C28H33ClFN5O6S2
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.15
• IUPAC Name: diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCCCn1c(CNC(=O)c2c(F)cccc2Cl)nnc1S[C@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
• InChI: InChI=1S/C28H33ClFN5O6S2/c1-6-9-13-35-19(14-31-24(37)21-17(29)11-10-12-18(21)30)33-34-28(35)42-16(5)23(36)32-25-20(26(38)40-7-2)15(4)22(43-25)27(39)41-8-3/h10-12,16H,6-9,13-14H2,1-5H3,(H,31,37)(H,32,36)/t16-/m1/s1
• InChIKey: YDABWGIGSQYPJY-MRXNPFEDSA-N
• XLogP: 5.64
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99661215) is diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCCn1c(CNC(=O)c2c(F)cccc2Cl)nnc1S[C@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.

What is the InChIKey of diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is YDABWGIGSQYPJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H33ClFN5O6S2/c1-6-9-13-35-19(14-31-24(37)21-17(29)11-10-12-18(21)30)33-34-28(35)42-16(5)23(36)32-25-20(26(38)40-7-2)15(4)22(43-25)27(39)41-8-3/h10-12,16H,6-9,13-14H2,1-5H3,(H,31,37)(H,32,36)/t16-/m1/s1.

What are the key properties of diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 654.19 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99661215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).