6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H23N5O2S2 — CID 19715836

About 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19715836) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 19715836
• Molecular Formula: C18H23N5O2S2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.13
• IUPAC Name: 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
• InChI: InChI=1S/C18H23N5O2S2/c1-4-7-23-11(3)21-22-18(23)26-9-14(24)20-17-15(16(19)25)12-6-5-10(2)8-13(12)27-17/h4,10H,1,5-9H2,2-3H3,(H2,19,25)(H,20,24)
• InChIKey: WZGRKKYCWJXFMP-UHFFFAOYSA-N
• XLogP: 2.79
• 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	405.55
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19715836) is 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.

What is the InChIKey of 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is WZGRKKYCWJXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-4-7-23-11(3)21-22-18(23)26-9-14(24)20-17-15(16(19)25)12-6-5-10(2)8-13(12)27-17/h4,10H,1,5-9H2,2-3H3,(H2,19,25)(H,20,24).

What are the key properties of 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 19715836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).