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

C18H16ClN3O3S — CID 24920086

IUPAC6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C18H16ClN3O3S/c1-9-2-3-14-10(6-9)15(19)12(17(24)25-14)8-22-5-4-13-11(7-22)16(23)21-18(26)20-13/h2-3,6H,4-5,7-8H2,1H3,(H2,20,21,23,26)
InChIKeySCNSUXXMKOYEMG-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.06
Rot. Bonds2

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

6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24920086) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24920086
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C18H16ClN3O3S/c1-9-2-3-14-10(6-9)15(19)12(17(24)25-14)8-22-5-4-13-11(7-22)16(23)21-18(26)20-13/h2-3,6H,4-5,7-8H2,1H3,(H2,20,21,23,26)
InChIKeySCNSUXXMKOYEMG-UHFFFAOYSA-N
XLogP3.06
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.06
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
5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136656814
(2,6-Dimethylphenyl) 3-[3-[(1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-4-yl)amino]propanoylamino]propanoate
CID 170005418
6-[(4-Chloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24908290
4-Chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24910366
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-(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-[(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-Methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926922
2-Amino-6-[(4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862637

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-methyl-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-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24920086) is 6-[(4-chloro-6-methyl-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-6-methyl-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-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc2oc(=O)c(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)c(Cl)c2c1.
What is the InChIKey of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SCNSUXXMKOYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-9-2-3-14-10(6-9)15(19)12(17(24)25-14)8-22-5-4-13-11(7-22)16(23)21-18(26)20-13/h2-3,6H,4-5,7-8H2,1H3,(H2,20,21,23,26).
What are the key properties of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24920086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).