4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one

C22H18ClN3O2S — CID 24912748

About 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one

4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (PubChem CID 24912748) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
• PubChem CID: 24912748
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
• SMILES: Cc1ccc2oc(=O)c(CN3CCc4nc(-c5cccs5)ncc4C3)c(Cl)c2c1
• InChI: InChI=1S/C22H18ClN3O2S/c1-13-4-5-18-15(9-13)20(23)16(22(27)28-18)12-26-7-6-17-14(11-26)10-24-21(25-17)19-3-2-8-29-19/h2-5,8-10H,6-7,11-12H2,1H3
• InChIKey: HXDYMIQPIJOJNZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 59.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

The IUPAC name of 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (CID 24912748) is 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

What is the SMILES notation for 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

The canonical SMILES for 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is Cc1ccc2oc(=O)c(CN3CCc4nc(-c5cccs5)ncc4C3)c(Cl)c2c1.

What is the InChIKey of 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

The InChIKey is HXDYMIQPIJOJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-13-4-5-18-15(9-13)20(23)16(22(27)28-18)12-26-7-6-17-14(11-26)10-24-21(25-17)19-3-2-8-29-19/h2-5,8-10H,6-7,11-12H2,1H3.

What are the key properties of 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one has a molecular weight of 423.93 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is sourced from PubChem (CID 24912748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).