(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H21NO3S — CID 27314450

IUPAC(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H21NO3S/c1-31-19-13-11-18(12-14-19)23-22-24(28)20-9-5-6-10-21(20)30-25(22)26(29)27(23)16-15-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1
InChIKeyODJQWGVWEAERDR-HSZRJFAPSA-N
MW427.53 g/mol
LogP5.30
Rot. Bonds5

About (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27314450) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27314450
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C26H21NO3S/c1-31-19-13-11-18(12-14-19)23-22-24(28)20-9-5-6-10-21(20)30-25(22)26(29)27(23)16-15-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1
InChIKeyODJQWGVWEAERDR-HSZRJFAPSA-N
XLogP5.30
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706814
(1R)-1-(4-bromophenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27314496
(1R)-2-(2-phenylethyl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2002519
(1S)-2-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2027820
1-(4-methoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264262
1-(4-methylsulfanylphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709229
(1S)-6-methyl-1-(4-methylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871849
2-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3395784
1-(3-bromophenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5091546
2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810217
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3957445
(1S)-1-(4-ethylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315501

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27314450) is (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ODJQWGVWEAERDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-31-19-13-11-18(12-14-19)23-22-24(28)20-9-5-6-10-21(20)30-25(22)26(29)27(23)16-15-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1.
What are the key properties of (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 427.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methylsulfanylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27314450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).