(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

C25H17ClN4O3S2 — CID 21381275

About (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 21381275) has the molecular formula C25H17ClN4O3S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• PubChem CID: 21381275
• Molecular Formula: C25H17ClN4O3S2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.04
• IUPAC Name: (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C25H17ClN4O3S2/c26-17-5-8-19(9-6-17)34-22-10-7-18(30(32)33)12-15(22)11-16(13-27)24(31)29-25-21(14-28)20-3-1-2-4-23(20)35-25/h5-12H,1-4H2,(H,29,31)/b16-11-
• InChIKey: MQQPZEREXDYULL-WJDWOHSUSA-N
• XLogP: 6.76
• TPSA: 119.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 21381275) is (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is N#C/C(=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The InChIKey is MQQPZEREXDYULL-WJDWOHSUSA-N. The full InChI is InChI=1S/C25H17ClN4O3S2/c26-17-5-8-19(9-6-17)34-22-10-7-18(30(32)33)12-15(22)11-16(13-27)24(31)29-25-21(14-28)20-3-1-2-4-23(20)35-25/h5-12H,1-4H2,(H,29,31)/b16-11-.

What are the key properties of (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 521.02 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 21381275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).