4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C23H25ClN4O7S2 — CID 3086304

IUPAC4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(Oc2ccc(C3NC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)cc2)CC1C(=O)O
InChIInChI=1S/C23H25ClN4O7S2/c1-11(10-36)22(30)28-9-14(6-18(28)23(31)32)35-13-4-2-12(3-5-13)20-26-17-8-16(24)19(37(25,33)34)7-15(17)21(29)27-20/h2-5,7-8,11,14,18,20,26,36H,6,9-10H2,1H3,(H,27,29)(H,31,32)(H2,25,33,34)
InChIKeyQTTPYECWSCVAOK-UHFFFAOYSA-N
MW569.06 g/mol
LogP1.84
Rot. Bonds7

About 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 3086304) has the molecular formula C23H25ClN4O7S2 and a molecular weight of 569.06 g/mol. Its IUPAC name is 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID3086304
Molecular FormulaC23H25ClN4O7S2
Molecular Weight569.06 g/mol
Exact Mass568.09
IUPAC Name4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(Oc2ccc(C3NC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)cc2)CC1C(=O)O
InChIInChI=1S/C23H25ClN4O7S2/c1-11(10-36)22(30)28-9-14(6-18(28)23(31)32)35-13-4-2-12(3-5-13)20-26-17-8-16(24)19(37(25,33)34)7-15(17)21(29)27-20/h2-5,7-8,11,14,18,20,26,36H,6,9-10H2,1H3,(H,27,29)(H,31,32)(H2,25,33,34)
InChIKeyQTTPYECWSCVAOK-UHFFFAOYSA-N
XLogP1.84
TPSA168.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 3086304) is 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1CC(Oc2ccc(C3NC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)cc2)CC1C(=O)O.
What is the InChIKey of 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QTTPYECWSCVAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O7S2/c1-11(10-36)22(30)28-9-14(6-18(28)23(31)32)35-13-4-2-12(3-5-13)20-26-17-8-16(24)19(37(25,33)34)7-15(17)21(29)27-20/h2-5,7-8,11,14,18,20,26,36H,6,9-10H2,1H3,(H,27,29)(H,31,32)(H2,25,33,34).
What are the key properties of 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 569.06 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloro-4-oxo-6-sulfamoyl-2,3-dihydro-1H-quinazolin-2-yl)phenoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3086304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).