7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H20BrNO3S — CID 18810722

IUPAC7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C26H20BrNO3S/c1-15-3-5-16(6-4-15)14-28-23(17-7-10-19(32-2)11-8-17)22-24(29)20-13-18(27)9-12-21(20)31-25(22)26(28)30/h3-13,23H,14H2,1-2H3
InChIKeyLZXZYYNKFMZLLC-UHFFFAOYSA-N
MW506.42 g/mol
LogP6.33
Rot. Bonds4

About 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810722) has the molecular formula C26H20BrNO3S and a molecular weight of 506.42 g/mol. Its IUPAC name is 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810722
Molecular FormulaC26H20BrNO3S
Molecular Weight506.42 g/mol
Exact Mass505.03
IUPAC Name7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C26H20BrNO3S/c1-15-3-5-16(6-4-15)14-28-23(17-7-10-19(32-2)11-8-17)22-24(29)20-13-18(27)9-12-21(20)31-25(22)26(28)30/h3-13,23H,14H2,1-2H3
InChIKeyLZXZYYNKFMZLLC-UHFFFAOYSA-N
XLogP6.33
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464
7-bromo-1-(4-ethylphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960293
2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810217
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705415
2-benzyl-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844577
7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3457590
(1R)-2-(furan-2-ylmethyl)-7-methyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001195
(1R)-2-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2215522
(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144422
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809737
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810547
1-(4-bromophenyl)-5,7-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880992

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810722) is 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LZXZYYNKFMZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO3S/c1-15-3-5-16(6-4-15)14-28-23(17-7-10-19(32-2)11-8-17)22-24(29)20-13-18(27)9-12-21(20)31-25(22)26(28)30/h3-13,23H,14H2,1-2H3.
What are the key properties of 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 506.42 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).