(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H18BrNO5S — CID 2214464

IUPAC(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H18BrNO5S/c1-34-17-6-3-15(4-7-17)23-22-24(29)18-11-16(27)5-9-19(18)33-25(22)26(30)28(23)12-14-2-8-20-21(10-14)32-13-31-20/h2-11,23H,12-13H2,1H3/t23-/m1/s1
InChIKeyXLRALUJLOAWGEF-HSZRJFAPSA-N
MW536.40 g/mol
LogP5.75
Rot. Bonds4

About (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2214464) has the molecular formula C26H18BrNO5S and a molecular weight of 536.40 g/mol. Its IUPAC name is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2214464
Molecular FormulaC26H18BrNO5S
Molecular Weight536.40 g/mol
Exact Mass535.01
IUPAC Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H18BrNO5S/c1-34-17-6-3-15(4-7-17)23-22-24(29)18-11-16(27)5-9-19(18)33-25(22)26(30)28(23)12-14-2-8-20-21(10-14)32-13-31-20/h2-11,23H,12-13H2,1H3/t23-/m1/s1
InChIKeyXLRALUJLOAWGEF-HSZRJFAPSA-N
XLogP5.75
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960551
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810722
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810538
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810498
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705415
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611907
2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611906
7-bromo-1-(4-ethylphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960293

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2214464) is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XLRALUJLOAWGEF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H18BrNO5S/c1-34-17-6-3-15(4-7-17)23-22-24(29)18-11-16(27)5-9-19(18)33-25(22)26(30)28(23)12-14-2-8-20-21(10-14)32-13-31-20/h2-11,23H,12-13H2,1H3/t23-/m1/s1.
What are the key properties of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 536.40 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2214464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).