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

C17H15ClFN3O2S — CID 24907576

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C17H15ClFN3O2S/c18-15-9(8-24-14-2-1-10(19)5-11(14)15)6-22-4-3-13-12(7-22)16(23)21-17(25)20-13/h1-2,5H,3-4,6-8H2,(H2,20,21,23,25)
InChIKeyQRYNMGZIPBHJPT-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.97
Rot. Bonds2

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24907576) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24907576
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C17H15ClFN3O2S/c18-15-9(8-24-14-2-1-10(19)5-11(14)15)6-22-4-3-13-12(7-22)16(23)21-17(25)20-13/h1-2,5H,3-4,6-8H2,(H2,20,21,23,25)
InChIKeyQRYNMGZIPBHJPT-UHFFFAOYSA-N
XLogP2.97
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(Difluoromethoxy)phenyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925371
6-[(2-Fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925623
2-Sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925916
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861950
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861951
2-amino-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861957
6-(2-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 24925853
6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one
CID 176611135
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
6-[(6-hydroxy-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918576

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 6-[(4-chloro-6-fluoro-2H-chromen-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-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.
What is the InChIKey of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QRYNMGZIPBHJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c18-15-9(8-24-14-2-1-10(19)5-11(14)15)6-22-4-3-13-12(7-22)16(23)21-17(25)20-13/h1-2,5H,3-4,6-8H2,(H2,20,21,23,25).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.84 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24907576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).