N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H21F2N3O3S — CID 55423942

IUPACN-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)Nc2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O3S/c1-13(19(27)24-14-8-9-16(22)17(23)12-14)30-21-25-18-7-4-3-6-15(18)20(28)26(21)10-5-11-29-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,24,27)
InChIKeyNHFPWMLCBGIAEW-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.83
Rot. Bonds8

About N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 55423942) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID55423942
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameN-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)Nc2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O3S/c1-13(19(27)24-14-8-9-16(22)17(23)12-14)30-21-25-18-7-4-3-6-15(18)20(28)26(21)10-5-11-29-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,24,27)
InChIKeyNHFPWMLCBGIAEW-UHFFFAOYSA-N
XLogP3.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-fluoro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577368
N-(2-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46624608
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
N-(4-methylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510466
(2R)-N-(3-methoxyphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42156454
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
N-(4-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510449

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 55423942) is N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCCCn1c(SC(C)C(=O)Nc2ccc(F)c(F)c2)nc2ccccc2c1=O.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is NHFPWMLCBGIAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-13(19(27)24-14-8-9-16(22)17(23)12-14)30-21-25-18-7-4-3-6-15(18)20(28)26(21)10-5-11-29-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 433.48 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55423942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).