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

C17H12N2O2S — CID 163144443

IUPAC(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@H]2c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C17H12N2O2S/c20-10-7-5-9(6-8-10)14-13-15(19-17(22)18-14)11-3-1-2-4-12(11)16(13)21/h1-8,14,20H,(H2,18,19,22)/t14-/m0/s1
InChIKeyBEHBAKBNKZOWLW-AWEZNQCLSA-N
MW308.36 g/mol
LogP2.52
Rot. Bonds1

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

(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 163144443) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID163144443
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@H]2c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C17H12N2O2S/c20-10-7-5-9(6-8-10)14-13-15(19-17(22)18-14)11-3-1-2-4-12(11)16(13)21/h1-8,14,20H,(H2,18,19,22)/t14-/m0/s1
InChIKeyBEHBAKBNKZOWLW-AWEZNQCLSA-N
XLogP2.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 163144443) is (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is O=C1C2=C(NC(=S)N[C@H]2c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is BEHBAKBNKZOWLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-10-7-5-9(6-8-10)14-13-15(19-17(22)18-14)11-3-1-2-4-12(11)16(13)21/h1-8,14,20H,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 308.36 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 163144443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).