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

C17H13BrClN3O3S — CID 24920107

IUPAC6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C17H13BrClN3O3S/c18-8-1-2-13-9(5-8)14(19)11(16(24)25-13)7-22-4-3-12-10(6-22)15(23)21-17(26)20-12/h1-2,5H,3-4,6-7H2,(H2,20,21,23,26)
InChIKeyPZQGXBIUIWJKHV-UHFFFAOYSA-N
MW454.73 g/mol
LogP3.51
Rot. Bonds2

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

6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24920107) has the molecular formula C17H13BrClN3O3S and a molecular weight of 454.73 g/mol. Its IUPAC name is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24920107
Molecular FormulaC17H13BrClN3O3S
Molecular Weight454.73 g/mol
Exact Mass452.95
IUPAC Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C17H13BrClN3O3S/c18-8-1-2-13-9(5-8)14(19)11(16(24)25-13)7-22-4-3-12-10(6-22)15(23)21-17(26)20-12/h1-2,5H,3-4,6-7H2,(H2,20,21,23,26)
InChIKeyPZQGXBIUIWJKHV-UHFFFAOYSA-N
XLogP3.51
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24920107) is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2.
What is the InChIKey of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PZQGXBIUIWJKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O3S/c18-8-1-2-13-9(5-8)14(19)11(16(24)25-13)7-22-4-3-12-10(6-22)15(23)21-17(26)20-12/h1-2,5H,3-4,6-7H2,(H2,20,21,23,26).
What are the key properties of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 454.73 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24920107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).