ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

C26H29N3O4S — CID 42972473

IUPACethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)CC1
InChIInChI=1S/C26H29N3O4S/c1-4-33-25(32)19-13-15-28(16-14-19)23(30)18(3)34-26-27-22-8-6-5-7-21(22)24(31)29(26)20-11-9-17(2)10-12-20/h5-12,18-19H,4,13-16H2,1-3H3
InChIKeyPIUCYYFEBUIGHH-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.98
Rot. Bonds6

About ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 42972473) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID42972473
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Nameethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)CC1
InChIInChI=1S/C26H29N3O4S/c1-4-33-25(32)19-13-15-28(16-14-19)23(30)18(3)34-26-27-22-8-6-5-7-21(22)24(31)29(26)20-11-9-17(2)10-12-20/h5-12,18-19H,4,13-16H2,1-3H3
InChIKeyPIUCYYFEBUIGHH-UHFFFAOYSA-N
XLogP3.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
3-(4-fluorophenyl)-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42736122
ethyl 1-[2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42794269
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532
ethyl 1-[(2R)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate
CID 27778867
3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 42736170
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 42889015
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (CID 42972473) is ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is PIUCYYFEBUIGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-33-25(32)19-13-15-28(16-14-19)23(30)18(3)34-26-27-22-8-6-5-7-21(22)24(31)29(26)20-11-9-17(2)10-12-20/h5-12,18-19H,4,13-16H2,1-3H3.
What are the key properties of ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42972473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).