N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C20H18ClN3O2S — CID 9407357

IUPACN-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2cccc(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H18ClN3O2S/c1-2-10-24-19(26)16-8-3-4-9-17(16)23-20(24)27-13-18(25)22-12-14-6-5-7-15(21)11-14/h2-9,11H,1,10,12-13H2,(H,22,25)
InChIKeyOSPWYGUUJRLBST-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.64
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 9407357) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID9407357
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2cccc(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H18ClN3O2S/c1-2-10-24-19(26)16-8-3-4-9-17(16)23-20(24)27-13-18(25)22-12-14-6-5-7-15(21)11-14/h2-9,11H,1,10,12-13H2,(H,22,25)
InChIKeyOSPWYGUUJRLBST-UHFFFAOYSA-N
XLogP3.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 24674358
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3941366
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 41255152
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 9407357) is N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCc2cccc(Cl)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is OSPWYGUUJRLBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-2-10-24-19(26)16-8-3-4-9-17(16)23-20(24)27-13-18(25)22-12-14-6-5-7-15(21)11-14/h2-9,11H,1,10,12-13H2,(H,22,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 399.90 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 9407357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).