6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one

C17H13BrClN3O2S — CID 24912760

About 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one

6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (PubChem CID 24912760) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

Molecular Properties

• Compound Name: 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
• PubChem CID: 24912760
• Molecular Formula: C17H13BrClN3O2S
• Molecular Weight: 438.73 g/mol
• Exact Mass: 436.96
• IUPAC Name: 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
• SMILES: O=c1oc2ccc(Br)cc2c(Cl)c1CN1CCc2[nH]c(=S)ncc2C1
• InChI: InChI=1S/C17H13BrClN3O2S/c18-10-1-2-14-11(5-10)15(19)12(16(23)24-14)8-22-4-3-13-9(7-22)6-20-17(25)21-13/h1-2,5-6H,3-4,7-8H2,(H,20,21,25)
• InChIKey: ISVOGISWCMDZPV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

The IUPAC name of 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (CID 24912760) is 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

What is the SMILES notation for 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

The canonical SMILES for 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is O=c1oc2ccc(Br)cc2c(Cl)c1CN1CCc2[nH]c(=S)ncc2C1.

What is the InChIKey of 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

The InChIKey is ISVOGISWCMDZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c18-10-1-2-14-11(5-10)15(19)12(16(23)24-14)8-22-4-3-13-9(7-22)6-20-17(25)21-13/h1-2,5-6H,3-4,7-8H2,(H,20,21,25).

What are the key properties of 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?

6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one has a molecular weight of 438.73 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is sourced from PubChem (CID 24912760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).