methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate

C21H22N2O4S — CID 4538873

IUPACmethyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
SMILESCOCC(C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N2O4S/c1-14(12-26-2)23-19(24)17-6-4-5-7-18(17)22-21(23)28-13-15-8-10-16(11-9-15)20(25)27-3/h4-11,14H,12-13H2,1-3H3
InChIKeyGFSKEQVCUOZWFN-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.68
Rot. Bonds7

About methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate (PubChem CID 4538873) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
PubChem CID4538873
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
SMILESCOCC(C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N2O4S/c1-14(12-26-2)23-19(24)17-6-4-5-7-18(17)22-21(23)28-13-15-8-10-16(11-9-15)20(25)27-3/h4-11,14H,12-13H2,1-3H3
InChIKeyGFSKEQVCUOZWFN-UHFFFAOYSA-N
XLogP3.68
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

Ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 3334096
Methyl 3-ethyl-2-(ethylthio)-4-oxo-3,4-dihydro-7-quinazolinecarboxylate
CID 687986
Methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate
CID 3245695
Methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
CID 644885
ethyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 645378
2-[(3-Ethyl-4-oxo-2-quinazolinyl)thio]acetic acid cyclohexyl ester
CID 655621
ethyl 4-[(4-oxo-3(4H)-quinazolinyl)methyl]benzoate
CID 977664
methyl (2Z)-2-{[4-(ethoxycarbonyl)phenyl]imino}-3-(3-morpholin-4-ylpropyl)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518866
3-(2-Methoxyethyl)-2-[(2-oxo-2-phenylethyl)sulfanyl]quinazolin-4-one
CID 3149116
Methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-[(2-oxo-2-phenylethyl)thio]-3,4-dihydroquinazoline-7-carboxylate
CID 3239758
Methyl 2-[(cyanomethyl)thio]-3-cyclohexyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3242863
Methyl 2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-3-[2-(morpholin-4-YL)ethyl]-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 3249679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate (CID 4538873) is methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate is COCC(C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is GFSKEQVCUOZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(12-26-2)23-19(24)17-6-4-5-7-18(17)22-21(23)28-13-15-8-10-16(11-9-15)20(25)27-3/h4-11,14H,12-13H2,1-3H3.
What are the key properties of methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 398.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4538873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).