[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H18N2O3S — CID 135745903

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N2O3S/c1-11(17-20-15-8-4-2-7-13(15)18(22)21-17)24-19(23)14-10-25-16-9-5-3-6-12(14)16/h2,4,7-8,10-11H,3,5-6,9H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyUWSMSZGKYAJIDN-LLVKDONJSA-N
MW354.43 g/mol
LogP3.78
Rot. Bonds3

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135745903) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135745903
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N2O3S/c1-11(17-20-15-8-4-2-7-13(15)18(22)21-17)24-19(23)14-10-25-16-9-5-3-6-12(14)16/h2,4,7-8,10-11H,3,5-6,9H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyUWSMSZGKYAJIDN-LLVKDONJSA-N
XLogP3.78
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 135560860
1-(4-oxo-3H-quinazolin-2-yl)ethyl 5-methylthiophene-2-carboxylate
CID 135665500
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135745903) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@@H](OC(=O)c1csc2c1CCCC2)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UWSMSZGKYAJIDN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11(17-20-15-8-4-2-7-13(15)18(22)21-17)24-19(23)14-10-25-16-9-5-3-6-12(14)16/h2,4,7-8,10-11H,3,5-6,9H2,1H3,(H,20,21,22)/t11-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135745903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).