6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one

C22H17BrClN3O4S2 — CID 157382634

IUPAC6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one
SMILESCNc1cc2ncn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Br
InChIInChI=1S/C22H17BrClN3O4S2/c1-25-19-10-18-16(9-17(19)23)22(29)27(12-26-18)14-4-2-13(3-5-14)8-15(28)11-33(30,31)21-7-6-20(24)32-21/h2-7,9-10,12,25H,8,11H2,1H3
InChIKeyKTZZRCZJRUPHCI-UHFFFAOYSA-N
MW566.89 g/mol
LogP4.49
Rot. Bonds7

About 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one

6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one (PubChem CID 157382634) has the molecular formula C22H17BrClN3O4S2 and a molecular weight of 566.89 g/mol. Its IUPAC name is 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one
PubChem CID157382634
Molecular FormulaC22H17BrClN3O4S2
Molecular Weight566.89 g/mol
Exact Mass564.95
IUPAC Name6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one
SMILESCNc1cc2ncn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Br
InChIInChI=1S/C22H17BrClN3O4S2/c1-25-19-10-18-16(9-17(19)23)22(29)27(12-26-18)14-4-2-13(3-5-14)8-15(28)11-33(30,31)21-7-6-20(24)32-21/h2-7,9-10,12,25H,8,11H2,1H3
InChIKeyKTZZRCZJRUPHCI-UHFFFAOYSA-N
XLogP4.49
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one with MolForge

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Related Compounds

6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one
CID 157463577
6-bromo-3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one;3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(cyclopropylmethylamino)quinazolin-4-one;3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-[2-(dimethylamino)ethylamino]quinazolin-4-one;3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one;3-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(propylamino)quinazolin-4-one
CID 161324276
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7,8-dihydro-6H-pyrrolo[3,2-g]quinazolin-4-one
CID 159337806
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one
CID 158278954
1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799256
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
CID 159337807
6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
CID 158113991
6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methyl-7-(methylamino)quinazolin-4-one;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methyl-7-(methylamino)quinazolin-4-one;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3,7-dimethyl-1,1-dioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-9-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)-2-methylquinazolin-4-one
CID 162193418
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 20799830
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
CID 159259073
7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide
CID 162249944
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one
CID 157494733

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one?
The IUPAC name of 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one (CID 157382634) is 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one is CNc1cc2ncn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Br.
What is the InChIKey of 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one?
The InChIKey is KTZZRCZJRUPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O4S2/c1-25-19-10-18-16(9-17(19)23)22(29)27(12-26-18)14-4-2-13(3-5-14)8-15(28)11-33(30,31)21-7-6-20(24)32-21/h2-7,9-10,12,25H,8,11H2,1H3.
What are the key properties of 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one?
6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one has a molecular weight of 566.89 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one is sourced from PubChem (CID 157382634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).