(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

C18H12N2O3S — CID 7090987

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H12N2O3S/c21-17-11-4-2-1-3-10(11)16-14(17)15(19-18(24)20-16)9-5-6-12-13(7-9)23-8-22-12/h1-7,15H,8H2,(H2,19,20,24)/t15-/m1/s1
InChIKeyHFNIUYSOKRIOPE-OAHLLOKOSA-N
MW336.37 g/mol
LogP2.54
Rot. Bonds1

About (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 7090987) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID7090987
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H12N2O3S/c21-17-11-4-2-1-3-10(11)16-14(17)15(19-18(24)20-16)9-5-6-12-13(7-9)23-8-22-12/h1-7,15H,8H2,(H2,19,20,24)/t15-/m1/s1
InChIKeyHFNIUYSOKRIOPE-OAHLLOKOSA-N
XLogP2.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 58280274
(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 1477795
4-(3-bromophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540237
(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 163130072
4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540053
4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
CID 162664766
N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
CID 163130069
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 40902087
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540149
(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1315593
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
CID 82997073

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 7090987) is (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is O=C1C2=C(NC(=S)N[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is HFNIUYSOKRIOPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-17-11-4-2-1-3-10(11)16-14(17)15(19-18(24)20-16)9-5-6-12-13(7-9)23-8-22-12/h1-7,15H,8H2,(H2,19,20,24)/t15-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 336.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 7090987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).