methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate

C21H30N2O5S — CID 55883318

IUPACmethyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SCCOCCC(C)C)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C21H30N2O5S/c1-15(2)8-11-28-12-13-29-21-22-18-14-16(20(25)27-4)6-7-17(18)19(24)23(21)9-5-10-26-3/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyWUQUNYAJJLPSJW-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.37
Rot. Bonds12

About methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 55883318) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID55883318
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Namemethyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SCCOCCC(C)C)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C21H30N2O5S/c1-15(2)8-11-28-12-13-29-21-22-18-14-16(20(25)27-4)6-7-17(18)19(24)23(21)9-5-10-26-3/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyWUQUNYAJJLPSJW-UHFFFAOYSA-N
XLogP3.37
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-(3-methoxypropyl)-4-oxo-2-(1-pyridin-3-ylethylsulfanyl)quinazoline-7-carboxylate
CID 55988792
methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932
methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 75358082
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55320861
methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 55424234
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
methyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55321036
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 3-butyl-4-oxo-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylquinazoline-7-carboxylate
CID 2488188
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 55883318) is methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate is COCCCn1c(SCCOCCC(C)C)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is WUQUNYAJJLPSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-15(2)8-11-28-12-13-29-21-22-18-14-16(20(25)27-4)6-7-17(18)19(24)23(21)9-5-10-26-3/h6-7,14-15H,5,8-13H2,1-4H3.
What are the key properties of methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 55883318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).