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

C27H21N5O4S2 — CID 21381280

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

(Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 21381280) has the molecular formula C27H21N5O4S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• PubChem CID: 21381280
• Molecular Formula: C27H21N5O4S2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.10
• IUPAC Name: (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• SMILES: CC(=O)Nc1ccccc1Sc1ccc(/C=C(/C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H21N5O4S2/c1-16(33)30-21-7-3-5-9-24(21)37-25-11-10-17(13-22(25)32(35)36)12-18(14-28)26(34)31-27-20(15-29)19-6-2-4-8-23(19)38-27/h3,5,7,9-13H,2,4,6,8H2,1H3,(H,30,33)(H,31,34)/b18-12-
• InChIKey: WTXKZQXSXQONIA-PDGQHHTCSA-N
• XLogP: 6.06
• TPSA: 148.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 21381280) is (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-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-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is CC(=O)Nc1ccccc1Sc1ccc(/C=C(/C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-].

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

The InChIKey is WTXKZQXSXQONIA-PDGQHHTCSA-N. The full InChI is InChI=1S/C27H21N5O4S2/c1-16(33)30-21-7-3-5-9-24(21)37-25-11-10-17(13-22(25)32(35)36)12-18(14-28)26(34)31-27-20(15-29)19-6-2-4-8-23(19)38-27/h3,5,7,9-13H,2,4,6,8H2,1H3,(H,30,33)(H,31,34)/b18-12-.

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

(Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 543.63 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 21381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).