N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20ClN5O3S2 — CID 19722214

About N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722214) has the molecular formula C20H20ClN5O3S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722214
• Molecular Formula: C20H20ClN5O3S2
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.07
• IUPAC Name: N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1csc2c1CCCC2
• InChI: InChI=1S/C20H20ClN5O3S2/c1-2-25-19(14-10-30-17-6-4-3-5-13(14)17)23-24-20(25)31-11-18(27)22-16-9-12(26(28)29)7-8-15(16)21/h7-10H,2-6,11H2,1H3,(H,22,27)
• InChIKey: SHOMXIHMIFYODY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722214) is N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1csc2c1CCCC2.

What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SHOMXIHMIFYODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S2/c1-2-25-19(14-10-30-17-6-4-3-5-13(14)17)23-24-20(25)31-11-18(27)22-16-9-12(26(28)29)7-8-15(16)21/h7-10H,2-6,11H2,1H3,(H,22,27).

What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.00 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).