2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide

C22H20ClN3O2S — CID 4809917

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-3-13-25(14-4-2)20(27)15-29-22-24-19-8-6-5-7-18(19)21(28)26(22)17-11-9-16(23)10-12-17/h3-12H,1-2,13-15H2
InChIKeyDBBKATMOEUCNSI-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.33
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide (PubChem CID 4809917) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
PubChem CID4809917
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-3-13-25(14-4-2)20(27)15-29-22-24-19-8-6-5-7-18(19)21(28)26(22)17-11-9-16(23)10-12-17/h3-12H,1-2,13-15H2
InChIKeyDBBKATMOEUCNSI-UHFFFAOYSA-N
XLogP4.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 5220329
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5199700
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide (CID 4809917) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is DBBKATMOEUCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-3-13-25(14-4-2)20(27)15-29-22-24-19-8-6-5-7-18(19)21(28)26(22)17-11-9-16(23)10-12-17/h3-12H,1-2,13-15H2.
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 425.94 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 4809917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).