[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid

C24H22N4O4S — CID 174524883

IUPAC[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
SMILESCc1ccc(NC(=O)c2cccc(CS(=O)O)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H22N4O4S/c1-15-6-7-19(27-23(29)17-5-3-4-16(10-17)13-33(31)32)12-22(15)26-18-8-9-21-20(11-18)24(30)28(2)14-25-21/h3-12,14,26H,13H2,1-2H3,(H,27,29)(H,31,32)
InChIKeyZHYPVDMVBWAIOV-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.96
Rot. Bonds6

About [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid

[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid (PubChem CID 174524883) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
PubChem CID174524883
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
SMILESCc1ccc(NC(=O)c2cccc(CS(=O)O)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C24H22N4O4S/c1-15-6-7-19(27-23(29)17-5-3-4-16(10-17)13-33(31)32)12-22(15)26-18-8-9-21-20(11-18)24(30)28(2)14-25-21/h3-12,14,26H,13H2,1-2H3,(H,27,29)(H,31,32)
InChIKeyZHYPVDMVBWAIOV-UHFFFAOYSA-N
XLogP3.96
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methyl-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
CID 174524895
3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
CID 11598660
N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 46229583
2-[(3-methyl-4-oxoquinazolin-6-yl)amino]benzamide
CID 175986864
[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174551507
N-(4-ethylphenyl)-3-methyl-4-oxoquinazoline-7-carboxamide
CID 58574227
3-(2-methoxyphenyl)-N-(3-methyl-4-oxoquinazolin-6-yl)-1H-pyrazole-5-carboxamide
CID 75489933
N-(4-oxo-3-propan-2-ylquinazolin-6-yl)furan-2-carboxamide
CID 71700947
1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide
CID 166467990
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
4-(1-tert-butylpyrazol-4-yl)-N-(3-methyl-4-oxoquinazolin-6-yl)pyridine-2-carboxamide
CID 171682595
[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate
CID 174551506

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?
The IUPAC name of [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid (CID 174524883) is [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid is Cc1ccc(NC(=O)c2cccc(CS(=O)O)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?
The InChIKey is ZHYPVDMVBWAIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15-6-7-19(27-23(29)17-5-3-4-16(10-17)13-33(31)32)12-22(15)26-18-8-9-21-20(11-18)24(30)28(2)14-25-21/h3-12,14,26H,13H2,1-2H3,(H,27,29)(H,31,32).
What are the key properties of [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid?
[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid has a molecular weight of 462.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174524883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).