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

C17H14ClN3O3S — CID 24908290

IUPAC6-[(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)c3ccccc3oc1=O)CC2
InChIInChI=1S/C17H14ClN3O3S/c18-14-9-3-1-2-4-13(9)24-16(23)11(14)8-21-6-5-12-10(7-21)15(22)20-17(25)19-12/h1-4H,5-8H2,(H2,19,20,22,25)
InChIKeyJOTUUPDEZCKXEK-UHFFFAOYSA-N
MW375.84 g/mol
LogP2.75
Rot. Bonds2

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

6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24908290) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24908290
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name6-[(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)c3ccccc3oc1=O)CC2
InChIInChI=1S/C17H14ClN3O3S/c18-14-9-3-1-2-4-13(9)24-16(23)11(14)8-21-6-5-12-10(7-21)15(22)20-17(25)19-12/h1-4H,5-8H2,(H2,19,20,22,25)
InChIKeyJOTUUPDEZCKXEK-UHFFFAOYSA-N
XLogP2.75
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 52.75
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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Related Compounds

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24907576
1-(Diethylaminomethyl)-3-[(2-oxochromen-3-yl)methyl]thiourea
CID 167094905
4-Chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24910366
4,6-Dichloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912718
4-Chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912739
6-[(6-hydroxy-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918576
6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918911
6-[(4,6-Dichloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920065
6-[(4-Chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920086
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
6-[(2-Ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925413
6-[(4-Chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862630

Frequently Asked Questions

What is the IUPAC name of 6-[(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-[(4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24908290) is 6-[(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-[(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-[(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)c3ccccc3oc1=O)CC2.
What is the InChIKey of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JOTUUPDEZCKXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-14-9-3-1-2-4-13(9)24-16(23)11(14)8-21-6-5-12-10(7-21)15(22)20-17(25)19-12/h1-4H,5-8H2,(H2,19,20,22,25).
What are the key properties of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(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 375.84 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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 24908290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).