3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide

C23H18N4O4S2 — CID 27592436

About 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide

3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 27592436) has the molecular formula C23H18N4O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 27592436
• Molecular Formula: C23H18N4O4S2
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.08
• IUPAC Name: 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
• SMILES: C=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C23H18N4O4S2/c1-2-10-26-22(29)19-17(14-6-4-3-5-7-14)13-32-21(19)25-23(26)33-12-16-9-8-15(20(24)28)11-18(16)27(30)31/h2-9,11,13H,1,10,12H2,(H2,24,28)
• InChIKey: ITLWAIPQGKJWCE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 27592436) is 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide is C=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The InChIKey is ITLWAIPQGKJWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S2/c1-2-10-26-22(29)19-17(14-6-4-3-5-7-14)13-32-21(19)25-23(26)33-12-16-9-8-15(20(24)28)11-18(16)27(30)31/h2-9,11,13H,1,10,12H2,(H2,24,28).

What are the key properties of 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide?

3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 478.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 27592436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).