2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H18ClNO3S — CID 18810217

IUPAC2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H18ClNO3S/c1-31-18-10-7-16(8-11-18)22-21-23(28)19-13-17(26)9-12-20(19)30-24(21)25(29)27(22)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3
InChIKeyLPZGEYIMXGSASA-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.91
Rot. Bonds4

About 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810217) has the molecular formula C25H18ClNO3S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810217
Molecular FormulaC25H18ClNO3S
Molecular Weight447.94 g/mol
Exact Mass447.07
IUPAC Name2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H18ClNO3S/c1-31-18-10-7-16(8-11-18)22-21-23(28)19-13-17(26)9-12-20(19)30-24(21)25(29)27(22)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3
InChIKeyLPZGEYIMXGSASA-UHFFFAOYSA-N
XLogP5.91
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809974
2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810091
2-benzyl-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844577
7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810722
7-chloro-1-(4-methylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4309891
7-chloro-1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3790908
(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144422
(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27314450
7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3784300
7-chloro-1-(4-hydroxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706688
2-benzyl-1-(4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5070099
7-chloro-1-(4-propan-2-ylphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3851414

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810217) is 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LPZGEYIMXGSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO3S/c1-31-18-10-7-16(8-11-18)22-21-23(28)19-13-17(26)9-12-20(19)30-24(21)25(29)27(22)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3.
What are the key properties of 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 447.94 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).