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

C17H15ClFN3OS — CID 24909652

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESFc1ccc2c(c1)C(Cl)=C(CN1CCc3[nH]c(=S)ncc3C1)CO2
InChIInChI=1S/C17H15ClFN3OS/c18-16-11(9-23-15-2-1-12(19)5-13(15)16)8-22-4-3-14-10(7-22)6-20-17(24)21-14/h1-2,5-6H,3-4,7-9H2,(H,20,21,24)
InChIKeyLKIFZZTUXMZDSL-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.68
Rot. Bonds2

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24909652) has the molecular formula C17H15ClFN3OS and a molecular weight of 363.85 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24909652
Molecular FormulaC17H15ClFN3OS
Molecular Weight363.85 g/mol
Exact Mass363.06
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESFc1ccc2c(c1)C(Cl)=C(CN1CCc3[nH]c(=S)ncc3C1)CO2
InChIInChI=1S/C17H15ClFN3OS/c18-16-11(9-23-15-2-1-12(19)5-13(15)16)8-22-4-3-14-10(7-22)6-20-17(24)21-14/h1-2,5-6H,3-4,7-9H2,(H,20,21,24)
InChIKeyLKIFZZTUXMZDSL-UHFFFAOYSA-N
XLogP3.68
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
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]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24907576
6-[[2-(Difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929332
6-[(2-Fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[[2-(Trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929878
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]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24911227
6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24911563
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-[(2-Ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929374
1,5-Dihydrochromeno[4,3-d]pyrimidine-2-thione
CID 155926286

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24909652) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Fc1ccc2c(c1)C(Cl)=C(CN1CCc3[nH]c(=S)ncc3C1)CO2.
What is the InChIKey of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is LKIFZZTUXMZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3OS/c18-16-11(9-23-15-2-1-12(19)5-13(15)16)8-22-4-3-14-10(7-22)6-20-17(24)21-14/h1-2,5-6H,3-4,7-9H2,(H,20,21,24).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 363.85 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 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]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24909652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).