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

C17H11ClN2OS — CID 1477795

IUPAC(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@@H]2c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H11ClN2OS/c18-10-7-5-9(6-8-10)14-13-15(20-17(22)19-14)11-3-1-2-4-12(11)16(13)21/h1-8,14H,(H2,19,20,22)/t14-/m1/s1
InChIKeyQKYPDVVVCBSKTA-CQSZACIVSA-N
MW326.81 g/mol
LogP3.47
Rot. Bonds1

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

(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 1477795) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID1477795
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@@H]2c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H11ClN2OS/c18-10-7-5-9(6-8-10)14-13-15(20-17(22)19-14)11-3-1-2-4-12(11)16(13)21/h1-8,14H,(H2,19,20,22)/t14-/m1/s1
InChIKeyQKYPDVVVCBSKTA-CQSZACIVSA-N
XLogP3.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 1477795) is (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is O=C1C2=C(NC(=S)N[C@@H]2c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is QKYPDVVVCBSKTA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c18-10-7-5-9(6-8-10)14-13-15(20-17(22)19-14)11-3-1-2-4-12(11)16(13)21/h1-8,14H,(H2,19,20,22)/t14-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 326.81 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 1477795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).