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

C25H21F2N3O4S — CID 46617297

IUPACN-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H21F2N3O4S/c1-14(23(31)28-15-8-10-18(26)19(27)12-15)35-25-29-20-7-5-4-6-17(20)24(32)30(25)16-9-11-21(33-2)22(13-16)34-3/h4-14H,1-3H3,(H,28,31)
InChIKeyNVGBBYINPUSIDM-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.80
Rot. Bonds7

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

N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 46617297) has the molecular formula C25H21F2N3O4S and a molecular weight of 497.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID46617297
Molecular FormulaC25H21F2N3O4S
Molecular Weight497.52 g/mol
Exact Mass497.12
IUPAC NameN-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H21F2N3O4S/c1-14(23(31)28-15-8-10-18(26)19(27)12-15)35-25-29-20-7-5-4-6-17(20)24(32)30(25)16-9-11-21(33-2)22(13-16)34-3/h4-14H,1-3H3,(H,28,31)
InChIKeyNVGBBYINPUSIDM-UHFFFAOYSA-N
XLogP4.80
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
N-(3,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43018198
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 46617297) is N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is NVGBBYINPUSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4S/c1-14(23(31)28-15-8-10-18(26)19(27)12-15)35-25-29-20-7-5-4-6-17(20)24(32)30(25)16-9-11-21(33-2)22(13-16)34-3/h4-14H,1-3H3,(H,28,31).
What are the key properties of N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 497.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46617297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).