[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C20H21N3O5S2 — CID 135901140

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H21N3O5S2/c1-13(18-21-16-6-3-2-5-15(16)19(24)22-18)28-20(25)14-8-10-23(11-9-14)30(26,27)17-7-4-12-29-17/h2-7,12-14H,8-11H2,1H3,(H,21,22,24)/t13-/m1/s1
InChIKeyZVODDDFZBICPCS-CYBMUJFWSA-N
MW447.54 g/mol
LogP2.69
Rot. Bonds5

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 135901140) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID135901140
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H21N3O5S2/c1-13(18-21-16-6-3-2-5-15(16)19(24)22-18)28-20(25)14-8-10-23(11-9-14)30(26,27)17-7-4-12-29-17/h2-7,12-14H,8-11H2,1H3,(H,21,22,24)/t13-/m1/s1
InChIKeyZVODDDFZBICPCS-CYBMUJFWSA-N
XLogP2.69
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135927456
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46672158
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 135797192
ethyl 1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-4-carboxylate
CID 135612942
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
CID 136680676
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 135932873
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2410695
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 135797197
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55414432
2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135922423
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 135753997

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 135901140) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is ZVODDDFZBICPCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-13(18-21-16-6-3-2-5-15(16)19(24)22-18)28-20(25)14-8-10-23(11-9-14)30(26,27)17-7-4-12-29-17/h2-7,12-14H,8-11H2,1H3,(H,21,22,24)/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 135901140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).