2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one

C23H22ClN3O3S — CID 3655287

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nc2cc(C(=O)N3CCOCC3)ccc2c1=O
InChIInChI=1S/C23H22ClN3O3S/c1-2-9-27-22(29)19-8-5-17(21(28)26-10-12-30-13-11-26)14-20(19)25-23(27)31-15-16-3-6-18(24)7-4-16/h2-8,14H,1,9-13,15H2
InChIKeyRIOPPUISPWTXNZ-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.00
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one (PubChem CID 3655287) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one
PubChem CID3655287
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ccc(Cl)cc2)nc2cc(C(=O)N3CCOCC3)ccc2c1=O
InChIInChI=1S/C23H22ClN3O3S/c1-2-9-27-22(29)19-8-5-17(21(28)26-10-12-30-13-11-26)14-20(19)25-23(27)31-15-16-3-6-18(24)7-4-16/h2-8,14H,1,9-13,15H2
InChIKeyRIOPPUISPWTXNZ-UHFFFAOYSA-N
XLogP4.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4058956
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
7-(morpholine-4-carbonyl)-3-(2-phenylethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 23798581
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
CID 46503132
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
CID 3237611

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one (CID 3655287) is 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2ccc(Cl)cc2)nc2cc(C(=O)N3CCOCC3)ccc2c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one?
The InChIKey is RIOPPUISPWTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-2-9-27-22(29)19-8-5-17(21(28)26-10-12-30-13-11-26)14-20(19)25-23(27)31-15-16-3-6-18(24)7-4-16/h2-8,14H,1,9-13,15H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one has a molecular weight of 455.97 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 3655287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).