3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

C28H28FN3O4S — CID 46362553

IUPAC3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(SCc3ccccc3F)nc2c1
InChIInChI=1S/C28H28FN3O4S/c1-5-31(6-2)26(33)18-11-12-23-25(13-18)30-28(37-17-19-9-7-8-10-24(19)29)32(27(23)34)20-14-21(35-3)16-22(15-20)36-4/h7-16H,5-6,17H2,1-4H3
InChIKeyOCRNIXQWNCWYOD-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.32
Rot. Bonds9

About 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 46362553) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
PubChem CID46362553
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(SCc3ccccc3F)nc2c1
InChIInChI=1S/C28H28FN3O4S/c1-5-31(6-2)26(33)18-11-12-23-25(13-18)30-28(37-17-19-9-7-8-10-24(19)29)32(27(23)34)20-14-21(35-3)16-22(15-20)36-4/h7-16H,5-6,17H2,1-4H3
InChIKeyOCRNIXQWNCWYOD-UHFFFAOYSA-N
XLogP5.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362558
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362533
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362112
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-3-phenylquinazolin-4-one
CID 175667679
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (CID 46362553) is 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is CCN(CC)C(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(SCc3ccccc3F)nc2c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is OCRNIXQWNCWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-5-31(6-2)26(33)18-11-12-23-25(13-18)30-28(37-17-19-9-7-8-10-24(19)29)32(27(23)34)20-14-21(35-3)16-22(15-20)36-4/h7-16H,5-6,17H2,1-4H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).