methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate

C24H26FN3O5S — CID 55320861

IUPACmethyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C24H26FN3O5S/c1-27(14-16-5-8-18(25)9-6-16)21(29)15-34-24-26-20-13-17(23(31)33-3)7-10-19(20)22(30)28(24)11-4-12-32-2/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyRQMQABJPFICSRK-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.11
Rot. Bonds10

About methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 55320861) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID55320861
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Namemethyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C24H26FN3O5S/c1-27(14-16-5-8-18(25)9-6-16)21(29)15-34-24-26-20-13-17(23(31)33-3)7-10-19(20)22(30)28(24)11-4-12-32-2/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyRQMQABJPFICSRK-UHFFFAOYSA-N
XLogP3.11
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate
CID 4103735
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 55883318
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42402920
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
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 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 55424234
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
methyl 3-(3-methoxypropyl)-4-oxo-2-(1-pyridin-3-ylethylsulfanyl)quinazoline-7-carboxylate
CID 55988792
methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925
methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate (CID 55320861) is methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate is COCCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is RQMQABJPFICSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-27(14-16-5-8-18(25)9-6-16)21(29)15-34-24-26-20-13-17(23(31)33-3)7-10-19(20)22(30)28(24)11-4-12-32-2/h5-10,13H,4,11-12,14-15H2,1-3H3.
What are the key properties of methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 55320861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).