4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one

C19H16N2O2S — CID 44540238

IUPAC4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
SMILESCOc1cccc(C2C3=C(NC(=S)N2C)c2ccccc2C3=O)c1
InChIInChI=1S/C19H16N2O2S/c1-21-17(11-6-5-7-12(10-11)23-2)15-16(20-19(21)24)13-8-3-4-9-14(13)18(15)22/h3-10,17H,1-2H3,(H,20,24)
InChIKeyUOCMRDFQMNTZKK-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.16
Rot. Bonds2

About 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one

4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one (PubChem CID 44540238) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
PubChem CID44540238
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
SMILESCOc1cccc(C2C3=C(NC(=S)N2C)c2ccccc2C3=O)c1
InChIInChI=1S/C19H16N2O2S/c1-21-17(11-6-5-7-12(10-11)23-2)15-16(20-19(21)24)13-8-3-4-9-14(13)18(15)22/h3-10,17H,1-2H3,(H,20,24)
InChIKeyUOCMRDFQMNTZKK-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 135577631
(2S)-2-(3-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1167768
4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540053
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
(2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891425
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540149
4-(3-bromophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540237
3-(3-methoxyphenyl)-2,7-dimethyl-3H-isoindol-1-one
CID 178074922
N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
CID 163130069
(2S)-2-(2,5-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129293
4-(3-methoxyphenyl)-3,5-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 6490775
methyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082337

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one (CID 44540238) is 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one is COc1cccc(C2C3=C(NC(=S)N2C)c2ccccc2C3=O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one?
The InChIKey is UOCMRDFQMNTZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-21-17(11-6-5-7-12(10-11)23-2)15-16(20-19(21)24)13-8-3-4-9-14(13)18(15)22/h3-10,17H,1-2H3,(H,20,24).
What are the key properties of 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one?
4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one has a molecular weight of 336.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 44540238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).