2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide

C17H20ClN3O3S — CID 51235316

IUPAC2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCOC
InChIInChI=1S/C17H20ClN3O3S/c1-4-7-19-15(22)11(2)25-17-20-14-10-12(18)5-6-13(14)16(23)21(17)8-9-24-3/h4-6,10-11H,1,7-9H2,2-3H3,(H,19,22)
InChIKeyWZCKTMUVAUJFLR-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.48
Rot. Bonds8

About 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide (PubChem CID 51235316) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
PubChem CID51235316
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCOC
InChIInChI=1S/C17H20ClN3O3S/c1-4-7-19-15(22)11(2)25-17-20-14-10-12(18)5-6-13(14)16(23)21(17)8-9-24-3/h4-6,10-11H,1,7-9H2,2-3H3,(H,19,22)
InChIKeyWZCKTMUVAUJFLR-UHFFFAOYSA-N
XLogP2.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2611142
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650830
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8851918
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 46674728

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide (CID 51235316) is 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCOC.
What is the InChIKey of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is WZCKTMUVAUJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-4-7-19-15(22)11(2)25-17-20-14-10-12(18)5-6-13(14)16(23)21(17)8-9-24-3/h4-6,10-11H,1,7-9H2,2-3H3,(H,19,22).
What are the key properties of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 381.89 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 51235316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).