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

C16H18ClN3O3S — CID 24932744

IUPAC7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c(Cl)c1OC
InChIInChI=1S/C16H18ClN3O3S/c1-22-12-4-3-9(13(17)14(12)23-2)7-20-6-5-10-11(8-20)18-16(24)19-15(10)21/h3-4H,5-8H2,1-2H3,(H2,18,19,21,24)
InChIKeyUMABKCRHILSFAT-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.66
Rot. Bonds4

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

7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24932744) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24932744
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c(Cl)c1OC
InChIInChI=1S/C16H18ClN3O3S/c1-22-12-4-3-9(13(17)14(12)23-2)7-20-6-5-10-11(8-20)18-16(24)19-15(10)21/h3-4H,5-8H2,1-2H3,(H2,18,19,21,24)
InChIKeyUMABKCRHILSFAT-UHFFFAOYSA-N
XLogP2.66
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665531
7-(2-chloro-3,4-dimethoxybenzyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665809
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864126
(4S)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652173
(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652175
(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510439
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925098
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925140
6-[(2-Chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925182
6-[(3,4-Dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926124
6-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926397
6-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926439

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24932744) is 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c(Cl)c1OC.
What is the InChIKey of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UMABKCRHILSFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-22-12-4-3-9(13(17)14(12)23-2)7-20-6-5-10-11(8-20)18-16(24)19-15(10)21/h3-4H,5-8H2,1-2H3,(H2,18,19,21,24).
What are the key properties of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 367.86 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24932744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).