(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

C17H12N3O3S- — CID 163130072

IUPAC(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@H]2c2cccc(N([O-])O)c2)c2ccccc21
InChIInChI=1S/C17H12N3O3S/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(24)19-15)9-4-3-5-10(8-9)20(22)23/h1-8,14,22H,(H2,18,19,24)/q-1/t14-/m0/s1
InChIKeyULMDZZFLMPXXQP-AWEZNQCLSA-N
MW338.37 g/mol
LogP2.51
Rot. Bonds2

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

(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 163130072) has the molecular formula C17H12N3O3S- and a molecular weight of 338.37 g/mol. Its IUPAC name is (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID163130072
Molecular FormulaC17H12N3O3S-
Molecular Weight338.37 g/mol
Exact Mass338.06
IUPAC Name(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)N[C@H]2c2cccc(N([O-])O)c2)c2ccccc21
InChIInChI=1S/C17H12N3O3S/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(24)19-15)9-4-3-5-10(8-9)20(22)23/h1-8,14,22H,(H2,18,19,24)/q-1/t14-/m0/s1
InChIKeyULMDZZFLMPXXQP-AWEZNQCLSA-N
XLogP2.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540237
N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
CID 163130069
(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 163144443
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987
(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 1477795
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
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540149
3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163166882
4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 58280274
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163121665
11-(4-methylphenyl)-10,11-dihydro-5H-indeno[2,1-c][1,5]benzodiazepin-12-one
CID 11695771

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 163130072) is (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is O=C1C2=C(NC(=S)N[C@H]2c2cccc(N([O-])O)c2)c2ccccc21.
What is the InChIKey of (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is ULMDZZFLMPXXQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12N3O3S/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(24)19-15)9-4-3-5-10(8-9)20(22)23/h1-8,14,22H,(H2,18,19,24)/q-1/t14-/m0/s1.
What are the key properties of (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 338.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 163130072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).