[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C24H26N4O6S — CID 4566241

IUPAC[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C24H26N4O6S/c1-14-7-9-17(35(32,33)27(3)4)13-19(14)26-22(29)15(2)34-24(31)16-8-10-18-20(12-16)25-21-6-5-11-28(21)23(18)30/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,26,29)
InChIKeyYNBJPGICEJKZST-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.09
Rot. Bonds6

About [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 4566241) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID4566241
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C24H26N4O6S/c1-14-7-9-17(35(32,33)27(3)4)13-19(14)26-22(29)15(2)34-24(31)16-8-10-18-20(12-16)25-21-6-5-11-28(21)23(18)30/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,26,29)
InChIKeyYNBJPGICEJKZST-UHFFFAOYSA-N
XLogP2.09
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 4788606
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2458080
[2-(2-fluoroanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2536282
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 3931549
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 16277451
methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135775971
[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2568774
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-ethylbenzoate
CID 4410458
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 4852544
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 24336758
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24819970
[2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2551342

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 4566241) is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is YNBJPGICEJKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-14-7-9-17(35(32,33)27(3)4)13-19(14)26-22(29)15(2)34-24(31)16-8-10-18-20(12-16)25-21-6-5-11-28(21)23(18)30/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,26,29).
What are the key properties of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 4566241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).