N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C23H19ClN4O2S2 — CID 16568877

About N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 16568877) has the molecular formula C23H19ClN4O2S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 16568877
• Molecular Formula: C23H19ClN4O2S2
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.06
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C23H19ClN4O2S2/c1-3-10-28-22(30)20-17(15-6-4-14(2)5-7-15)12-31-21(20)27-23(28)32-13-19(29)26-18-9-8-16(24)11-25-18/h3-9,11-12H,1,10,13H2,2H3,(H,25,26,29)
• InChIKey: ZAFIFXNQLVKSPD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 16568877) is N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is ZAFIFXNQLVKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S2/c1-3-10-28-22(30)20-17(15-6-4-14(2)5-7-15)12-31-21(20)27-23(28)32-13-19(29)26-18-9-8-16(24)11-25-18/h3-9,11-12H,1,10,13H2,2H3,(H,25,26,29).

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 483.02 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16568877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).