methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate

C24H25N3O3S — CID 4624957

IUPACmethyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc3cccnc3)nc2c1
InChIInChI=1S/C24H25N3O3S/c1-30-23(29)19-9-10-20-21(14-19)26-24(31-16-18-8-5-12-25-15-18)27(22(20)28)13-11-17-6-3-2-4-7-17/h5-6,8-10,12,14-15H,2-4,7,11,13,16H2,1H3
InChIKeyRURFLOCDJRBLOE-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.76
Rot. Bonds7

About methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate

methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate (PubChem CID 4624957) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
PubChem CID4624957
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namemethyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc3cccnc3)nc2c1
InChIInChI=1S/C24H25N3O3S/c1-30-23(29)19-9-10-20-21(14-19)26-24(31-16-18-8-5-12-25-15-18)27(22(20)28)13-11-17-6-3-2-4-7-17/h5-6,8-10,12,14-15H,2-4,7,11,13,16H2,1H3
InChIKeyRURFLOCDJRBLOE-UHFFFAOYSA-N
XLogP4.76
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 3700084
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734552
methyl 3-(3-methoxypropyl)-4-oxo-2-(1-pyridin-3-ylethylsulfanyl)quinazoline-7-carboxylate
CID 55988792
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxamide
CID 126479056

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate (CID 4624957) is methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc3cccnc3)nc2c1.
What is the InChIKey of methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate?
The InChIKey is RURFLOCDJRBLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-30-23(29)19-9-10-20-21(14-19)26-24(31-16-18-8-5-12-25-15-18)27(22(20)28)13-11-17-6-3-2-4-7-17/h5-6,8-10,12,14-15H,2-4,7,11,13,16H2,1H3.
What are the key properties of methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate?
methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate is sourced from PubChem (CID 4624957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).