6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

C16H14ClN3O2S — CID 139222786

IUPAC6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-7-11(8(2)21)12(9-3-5-10(17)6-4-9)13-14(18-7)19-16(23)20-15(13)22/h3-6,12H,1-2H3,(H3,18,19,20,22,23)
InChIKeyMIQPQLJIQPZWTI-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.51
Rot. Bonds2

About 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 139222786) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID139222786
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-7-11(8(2)21)12(9-3-5-10(17)6-4-9)13-14(18-7)19-16(23)20-15(13)22/h3-6,12H,1-2H3,(H3,18,19,20,22,23)
InChIKeyMIQPQLJIQPZWTI-UHFFFAOYSA-N
XLogP3.51
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 44582922
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5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
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5-(4-chlorophenyl)-1,3-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
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9-(4-Chlorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
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Cambridge id 6618385
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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one (CID 139222786) is 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one is CC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1.
What is the InChIKey of 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MIQPQLJIQPZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-7-11(8(2)21)12(9-3-5-10(17)6-4-9)13-14(18-7)19-16(23)20-15(13)22/h3-6,12H,1-2H3,(H3,18,19,20,22,23).
What are the key properties of 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 347.83 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-(4-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139222786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).