(2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

C19H23N5OS2 — CID 7625663

About (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

(2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 7625663) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• PubChem CID: 7625663
• Molecular Formula: C19H23N5OS2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.13
• IUPAC Name: (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• SMILES: [H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](CC)C3)n1C
• InChI: InChI=1S/C19H23N5OS2/c1-4-12-5-6-16-13(7-12)8-17(27-16)18-22-23-19(24(18)3)26-10-15(25)14(9-20)11(2)21/h8,12,14,21H,4-7,10H2,1-3H3/b21-11+/t12-,14+/m0/s1
• InChIKey: QATGJJYNZIVRQD-UWUAPECKSA-N
• XLogP: 3.90
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The IUPAC name of (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (CID 7625663) is (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

What is the SMILES notation for (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The canonical SMILES for (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is [H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](CC)C3)n1C.

What is the InChIKey of (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The InChIKey is QATGJJYNZIVRQD-UWUAPECKSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-4-12-5-6-16-13(7-12)8-17(27-16)18-22-23-19(24(18)3)26-10-15(25)14(9-20)11(2)21/h8,12,14,21H,4-7,10H2,1-3H3/b21-11+/t12-,14+/m0/s1.

What are the key properties of (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

(2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 401.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 7625663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).