6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H20ClN3O3S — CID 135942580

IUPAC6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(SC)[nH]c(=O)c4C3)o2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-26-18-5-3-12(9-15(18)21)17-6-4-13(27-17)10-24-8-7-16-14(11-24)19(25)23-20(22-16)28-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23,25)
InChIKeyPXJSKPSAGQDDOI-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.97
Rot. Bonds5

About 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942580) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942580
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(SC)[nH]c(=O)c4C3)o2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-26-18-5-3-12(9-15(18)21)17-6-4-13(27-17)10-24-8-7-16-14(11-24)19(25)23-20(22-16)28-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23,25)
InChIKeyPXJSKPSAGQDDOI-UHFFFAOYSA-N
XLogP3.97
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942598
6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942180
6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946478
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917906
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918703
6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945798
6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942221
6-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943020
6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943958
2-(4-chlorophenyl)-6-[(5-ethylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861588
6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946458
6-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942288

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942580) is 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2ccc(CN3CCc4nc(SC)[nH]c(=O)c4C3)o2)cc1Cl.
What is the InChIKey of 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PXJSKPSAGQDDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-18-5-3-12(9-15(18)21)17-6-4-13(27-17)10-24-8-7-16-14(11-24)19(25)23-20(22-16)28-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.92 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).