(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide

C20H19ClN4O4S2 — CID 2563082

IUPAC(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H19ClN4O4S2/c1-3-10-25-19(27)16-11-13(21)4-9-17(16)24-20(25)30-12(2)18(26)23-14-5-7-15(8-6-14)31(22,28)29/h3-9,11-12H,1,10H2,2H3,(H,23,26)(H2,22,28,29)/t12-/m1/s1
InChIKeySBLQXINFICWUFQ-GFCCVEGCSA-N
MW478.98 g/mol
LogP3.00
Rot. Bonds7

About (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide

(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 2563082) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
PubChem CID2563082
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC Name(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H19ClN4O4S2/c1-3-10-25-19(27)16-11-13(21)4-9-17(16)24-20(25)30-12(2)18(26)23-14-5-7-15(8-6-14)31(22,28)29/h3-9,11-12H,1,10H2,2H3,(H,23,26)(H2,22,28,29)/t12-/m1/s1
InChIKeySBLQXINFICWUFQ-GFCCVEGCSA-N
XLogP3.00
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 16509983
2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 165417008
(2R)-N-carbamoyl-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7691781
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 55752339
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 2946118
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide (CID 2563082) is (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide is C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is SBLQXINFICWUFQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c1-3-10-25-19(27)16-11-13(21)4-9-17(16)24-20(25)30-12(2)18(26)23-14-5-7-15(8-6-14)31(22,28)29/h3-9,11-12H,1,10H2,2H3,(H,23,26)(H2,22,28,29)/t12-/m1/s1.
What are the key properties of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 478.98 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 2563082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).