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

C18H16ClN3O2S — CID 24912739

IUPAC4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
SMILESCc1ccc2oc(=O)c(CN3CCc4[nH]c(=S)ncc4C3)c(Cl)c2c1
InChIInChI=1S/C18H16ClN3O2S/c1-10-2-3-15-12(6-10)16(19)13(17(23)24-15)9-22-5-4-14-11(8-22)7-20-18(25)21-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,25)
InChIKeyCDHKJPZGXSHXPH-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.77
Rot. Bonds2

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

4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (PubChem CID 24912739) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
PubChem CID24912739
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
SMILESCc1ccc2oc(=O)c(CN3CCc4[nH]c(=S)ncc4C3)c(Cl)c2c1
InChIInChI=1S/C18H16ClN3O2S/c1-10-2-3-15-12(6-10)16(19)13(17(23)24-15)9-22-5-4-14-11(8-22)7-20-18(25)21-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,25)
InChIKeyCDHKJPZGXSHXPH-UHFFFAOYSA-N
XLogP3.77
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.77
H-Bond Donors ≤ 51
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]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909652
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
4,6-Dichloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912718
6-Bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912760
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-[(4-Chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944218
6-[(4-Chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944219
6-[(4-Chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944220
2-Tert-butyl-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944221
2-Amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944225
6-[(4-Chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944228

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The IUPAC name of 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (CID 24912739) is 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.
What is the SMILES notation for 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The canonical SMILES for 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is Cc1ccc2oc(=O)c(CN3CCc4[nH]c(=S)ncc4C3)c(Cl)c2c1.
What is the InChIKey of 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The InChIKey is CDHKJPZGXSHXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-10-2-3-15-12(6-10)16(19)13(17(23)24-15)9-22-5-4-14-11(8-22)7-20-18(25)21-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,25).
What are the key properties of 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one has a molecular weight of 373.87 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is sourced from PubChem (CID 24912739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).