2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H25N5O4S2 — CID 137173291

About 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137173291) has the molecular formula C28H25N5O4S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137173291
• Molecular Formula: C28H25N5O4S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.13
• IUPAC Name: 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(N=Cc3ccc(Sc4nc(C)cc(=O)[nH]4)c([N+](=O)[O-])c3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C28H25N5O4S2/c1-16-7-10-19(11-8-16)31-26(35)25-20-5-3-4-6-22(20)38-27(25)29-15-18-9-12-23(21(14-18)33(36)37)39-28-30-17(2)13-24(34)32-28/h7-15H,3-6H2,1-2H3,(H,31,35)(H,30,32,34)
• InChIKey: YICZJYRODAMDBG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 130.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137173291) is 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(N=Cc3ccc(Sc4nc(C)cc(=O)[nH]4)c([N+](=O)[O-])c3)sc3c2CCCC3)cc1.

What is the InChIKey of 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is YICZJYRODAMDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S2/c1-16-7-10-19(11-8-16)31-26(35)25-20-5-3-4-6-22(20)38-27(25)29-15-18-9-12-23(21(14-18)33(36)37)39-28-30-17(2)13-24(34)32-28/h7-15H,3-6H2,1-2H3,(H,31,35)(H,30,32,34).

What are the key properties of 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137173291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).