(8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one

C17H14ClFN4O2S — CID 22896128

IUPAC(8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1[C@@H]2CCCCN2C(=S)N1c1cc(Oc2ncccn2)c(Cl)cc1F
InChIInChI=1S/C17H14ClFN4O2S/c18-10-8-11(19)13(9-14(10)25-16-20-5-3-6-21-16)23-15(24)12-4-1-2-7-22(12)17(23)26/h3,5-6,8-9,12H,1-2,4,7H2/t12-/m0/s1
InChIKeyIECAZKWMFDRWLF-LBPRGKRZSA-N
MW392.84 g/mol
LogP3.55
Rot. Bonds3

About (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one

(8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one (PubChem CID 22896128) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one.

Molecular Properties

Compound Name(8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
PubChem CID22896128
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name(8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1[C@@H]2CCCCN2C(=S)N1c1cc(Oc2ncccn2)c(Cl)cc1F
InChIInChI=1S/C17H14ClFN4O2S/c18-10-8-11(19)13(9-14(10)25-16-20-5-3-6-21-16)23-15(24)12-4-1-2-7-22(12)17(23)26/h3,5-6,8-9,12H,1-2,4,7H2/t12-/m0/s1
InChIKeyIECAZKWMFDRWLF-LBPRGKRZSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one?
The IUPAC name of (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one (CID 22896128) is (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one.
What is the SMILES notation for (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one?
The canonical SMILES for (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one is O=C1[C@@H]2CCCCN2C(=S)N1c1cc(Oc2ncccn2)c(Cl)cc1F.
What is the InChIKey of (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one?
The InChIKey is IECAZKWMFDRWLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c18-10-8-11(19)13(9-14(10)25-16-20-5-3-6-21-16)23-15(24)12-4-1-2-7-22(12)17(23)26/h3,5-6,8-9,12H,1-2,4,7H2/t12-/m0/s1.
What are the key properties of (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one?
(8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one has a molecular weight of 392.84 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(4-chloro-2-fluoro-5-pyrimidin-2-yloxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one is sourced from PubChem (CID 22896128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).