(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile

C18H12ClN3O2S — CID 136783619

IUPAC(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)c1cc2c(s1)CCC2)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C18H12ClN3O2S/c19-10-4-5-11-13(7-10)21-17(22-18(11)24)12(8-20)16(23)15-6-9-2-1-3-14(9)25-15/h4-7,12H,1-3H2,(H,21,22,24)/t12-/m0/s1
InChIKeyLTEJIPSQOCYEHT-LBPRGKRZSA-N
MW369.83 g/mol
LogP3.62
Rot. Bonds3

About (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile

(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile (PubChem CID 136783619) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
PubChem CID136783619
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)c1cc2c(s1)CCC2)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C18H12ClN3O2S/c19-10-4-5-11-13(7-10)21-17(22-18(11)24)12(8-20)16(23)15-6-9-2-1-3-14(9)25-15/h4-7,12H,1-3H2,(H,21,22,24)/t12-/m0/s1
InChIKeyLTEJIPSQOCYEHT-LBPRGKRZSA-N
XLogP3.62
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 137021651
(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
CID 136731478
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2-ethyl-1,3-oxazol-4-yl)-3-oxopropanenitrile
CID 136675153
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777907
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 137021679
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 96996365
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile (CID 136783619) is (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile is N#C[C@@H](C(=O)c1cc2c(s1)CCC2)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is LTEJIPSQOCYEHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c19-10-4-5-11-13(7-10)21-17(22-18(11)24)12(8-20)16(23)15-6-9-2-1-3-14(9)25-15/h4-7,12H,1-3H2,(H,21,22,24)/t12-/m0/s1.
What are the key properties of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile?
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 369.83 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 136783619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).