(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H21NO4S — CID 40638926

IUPAC(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C22H21NO4S/c1-12-10-13(2)17-16(11-12)27-21-18(20(17)25)19(23(8-9-24)22(21)26)14-4-6-15(28-3)7-5-14/h4-7,10-11,19,24H,8-9H2,1-3H3/t19-/m0/s1
InChIKeySGGIXDRZMZZCET-IBGZPJMESA-N
MW395.48 g/mol
LogP3.67
Rot. Bonds4

About (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40638926) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40638926
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C22H21NO4S/c1-12-10-13(2)17-16(11-12)27-21-18(20(17)25)19(23(8-9-24)22(21)26)14-4-6-15(28-3)7-5-14/h4-7,10-11,19,24H,8-9H2,1-3H3/t19-/m0/s1
InChIKeySGGIXDRZMZZCET-IBGZPJMESA-N
XLogP3.67
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316827
(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40776039
(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42278323
(1S)-6,8-dimethyl-1-(4-methylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638894
7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882112
2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108747
2-(2-hydroxyethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109174
1-(3,4-diethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108964
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638904
1-(3,4-dichlorophenyl)-6,8-dimethyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890659
2-(2-methoxyethyl)-6,8-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109109
1-(4-ethoxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890726

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40638926) is (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCO)cc1.
What is the InChIKey of (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SGGIXDRZMZZCET-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21NO4S/c1-12-10-13(2)17-16(11-12)27-21-18(20(17)25)19(23(8-9-24)22(21)26)14-4-6-15(28-3)7-5-14/h4-7,10-11,19,24H,8-9H2,1-3H3/t19-/m0/s1.
What are the key properties of (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 395.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40638926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).