2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide

C18H19N5O2S2 — CID 8739840

About 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide

2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 8739840) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
• PubChem CID: 8739840
• Molecular Formula: C18H19N5O2S2
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.10
• IUPAC Name: 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
• SMILES: CCn1c(S[C@H](C)C(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1
• InChI: InChI=1S/C18H19N5O2S2/c1-3-23-15(12-7-5-4-6-8-12)21-22-18(23)27-11(2)16(25)20-17-13(14(19)24)9-10-26-17/h4-11H,3H2,1-2H3,(H2,19,24)(H,20,25)/t11-/m1/s1
• InChIKey: LWSRXTISCZYYBI-LLVKDONJSA-N
• XLogP: 3.24
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?

The IUPAC name of 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide (CID 8739840) is 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide is CCn1c(S[C@H](C)C(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1.

What is the InChIKey of 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?

The InChIKey is LWSRXTISCZYYBI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-3-23-15(12-7-5-4-6-8-12)21-22-18(23)27-11(2)16(25)20-17-13(14(19)24)9-10-26-17/h4-11H,3H2,1-2H3,(H2,19,24)(H,20,25)/t11-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide?

2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 401.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 8739840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).