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

C17H14ClN3O2S — CID 24910366

IUPAC4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C17H14ClN3O2S/c18-15-11-3-1-2-4-14(11)23-16(22)12(15)9-21-6-5-13-10(8-21)7-19-17(24)20-13/h1-4,7H,5-6,8-9H2,(H,19,20,24)
InChIKeyGLNQLFKBNHENOZ-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.46
Rot. Bonds2

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

4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (PubChem CID 24910366) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
PubChem CID24910366
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C17H14ClN3O2S/c18-15-11-3-1-2-4-14(11)23-16(22)12(15)9-21-6-5-13-10(8-21)7-19-17(24)20-13/h1-4,7H,5-6,8-9H2,(H,19,20,24)
InChIKeyGLNQLFKBNHENOZ-UHFFFAOYSA-N
XLogP3.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.46
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]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24907576
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
6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24911563
4,6-Dichloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912718
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-Bromo-4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912760
6-[(4,6-Dichloro-2-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920065
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-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862631
6-[(4-Chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862632
2-Tert-butyl-6-[(4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The IUPAC name of 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (CID 24910366) is 4-chloro-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-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The canonical SMILES for 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is O=c1oc2ccccc2c(Cl)c1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The InChIKey is GLNQLFKBNHENOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c18-15-11-3-1-2-4-14(11)23-16(22)12(15)9-21-6-5-13-10(8-21)7-19-17(24)20-13/h1-4,7H,5-6,8-9H2,(H,19,20,24).
What are the key properties of 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one has a molecular weight of 359.84 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is sourced from PubChem (CID 24910366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).