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

C21H22N2O3S — CID 135782839

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2C1
InChIInChI=1S/C21H22N2O3S/c1-3-13-8-9-17-14(10-13)11-18(27-17)21(25)26-12(2)19-22-16-7-5-4-6-15(16)20(24)23-19/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,23,24)/t12-,13+/m1/s1
InChIKeyFMTBNWXPADQXMR-OLZOCXBDSA-N
MW382.49 g/mol
LogP4.42
Rot. Bonds4

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

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 135782839) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID135782839
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2C1
InChIInChI=1S/C21H22N2O3S/c1-3-13-8-9-17-14(10-13)11-18(27-17)21(25)26-12(2)19-22-16-7-5-4-6-15(16)20(24)23-19/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,23,24)/t12-,13+/m1/s1
InChIKeyFMTBNWXPADQXMR-OLZOCXBDSA-N
XLogP4.42
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-(4-oxo-3H-quinazolin-2-yl)ethyl 5-methylthiophene-2-carboxylate
CID 135665500
2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137005862
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 135831337
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8954270
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363668
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951122
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135745903
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 135782839) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2C1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is FMTBNWXPADQXMR-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-13-8-9-17-14(10-13)11-18(27-17)21(25)26-12(2)19-22-16-7-5-4-6-15(16)20(24)23-19/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,23,24)/t12-,13+/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.42, 4 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] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135782839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).