3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C21H18N4O2S — CID 141492979

IUPAC3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc(CCO)s1)N(c1ncccn1)C2
InChIInChI=1S/C21H18N4O2S/c26-11-8-13-6-7-17(28-13)19-18-15(12-25(19)21-22-9-3-10-23-21)20(27)14-4-1-2-5-16(14)24-18/h1-7,9-10,19,26H,8,11-12H2,(H,24,27)
InChIKeyTTZKMTAZDCCSHS-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.02
Rot. Bonds4

About 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492979) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492979
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc(CCO)s1)N(c1ncccn1)C2
InChIInChI=1S/C21H18N4O2S/c26-11-8-13-6-7-17(28-13)19-18-15(12-25(19)21-22-9-3-10-23-21)20(27)14-4-1-2-5-16(14)24-18/h1-7,9-10,19,26H,8,11-12H2,(H,24,27)
InChIKeyTTZKMTAZDCCSHS-UHFFFAOYSA-N
XLogP3.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-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 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492979) is 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc(CCO)s1)N(c1ncccn1)C2.
What is the InChIKey of 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is TTZKMTAZDCCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-11-8-13-6-7-17(28-13)19-18-15(12-25(19)21-22-9-3-10-23-21)20(27)14-4-1-2-5-16(14)24-18/h1-7,9-10,19,26H,8,11-12H2,(H,24,27).
What are the key properties of 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 390.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-hydroxyethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).