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

C25H20N6O3S2 — CID 21381282

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

(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide (PubChem CID 21381282) has the molecular formula C25H20N6O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide
• PubChem CID: 21381282
• Molecular Formula: C25H20N6O3S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.10
• IUPAC Name: (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide
• SMILES: Cc1cc(C)nc(Sc2ccc(/C=C(/C#N)C(=O)Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C25H20N6O3S2/c1-14-9-15(2)29-25(28-14)36-22-8-7-16(11-20(22)31(33)34)10-17(12-26)23(32)30-24-19(13-27)18-5-3-4-6-21(18)35-24/h7-11H,3-6H2,1-2H3,(H,30,32)/b17-10-
• InChIKey: AZQUHGIKTFOLBM-YVLHZVERSA-N
• XLogP: 5.51
• TPSA: 145.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide (CID 21381282) is (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide is Cc1cc(C)nc(Sc2ccc(/C=C(/C#N)C(=O)Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n1.

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

The InChIKey is AZQUHGIKTFOLBM-YVLHZVERSA-N. The full InChI is InChI=1S/C25H20N6O3S2/c1-14-9-15(2)29-25(28-14)36-22-8-7-16(11-20(22)31(33)34)10-17(12-26)23(32)30-24-19(13-27)18-5-3-4-6-21(18)35-24/h7-11H,3-6H2,1-2H3,(H,30,32)/b17-10-.

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

(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide has a molecular weight of 516.61 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 21381282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).