3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione

C18H13ClN4O3S — CID 43832795

IUPAC3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESNn1c(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O
InChIInChI=1S/C18H13ClN4O3S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)26)27-18-21-13-4-2-1-3-12(13)16(25)23(18)20/h1-8,14H,9,20H2
InChIKeyUVUZKCXFTUNFIX-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.19
Rot. Bonds3

About 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione

3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 43832795) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID43832795
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESNn1c(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O
InChIInChI=1S/C18H13ClN4O3S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)26)27-18-21-13-4-2-1-3-12(13)16(25)23(18)20/h1-8,14H,9,20H2
InChIKeyUVUZKCXFTUNFIX-UHFFFAOYSA-N
XLogP2.19
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 43832746
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98568401
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 19058109
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
(3R)-3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7104101
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione (CID 43832795) is 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione is Nn1c(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is UVUZKCXFTUNFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)26)27-18-21-13-4-2-1-3-12(13)16(25)23(18)20/h1-8,14H,9,20H2.
What are the key properties of 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 400.85 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43832795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).