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

C25H25NO4S — CID 42278323

IUPAC(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H25NO4S/c1-14-11-15(2)20-19(12-14)30-24-21(23(20)27)22(16-6-8-18(31-3)9-7-16)26(25(24)28)13-17-5-4-10-29-17/h6-9,11-12,17,22H,4-5,10,13H2,1-3H3/t17-,22-/m0/s1
InChIKeyVTIMUBGNIHPXIR-JTSKRJEESA-N
MW435.55 g/mol
LogP4.86
Rot. Bonds4

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

(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 42278323) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID42278323
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H25NO4S/c1-14-11-15(2)20-19(12-14)30-24-21(23(20)27)22(16-6-8-18(31-3)9-7-16)26(25(24)28)13-17-5-4-10-29-17/h6-9,11-12,17,22H,4-5,10,13H2,1-3H3/t17-,22-/m0/s1
InChIKeyVTIMUBGNIHPXIR-JTSKRJEESA-N
XLogP4.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-7-methyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2037916
6,8-dimethyl-2-(oxolan-2-ylmethyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890926
(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638926
(1R)-6-methyl-1-(4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871611
(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40776039
(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316827
(1R)-1-(4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2218876
(1S)-1-(4-tert-butylphenyl)-7-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014665
6,7-dimethyl-2-(oxolan-2-ylmethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611238
(1R)-1-(4-methoxyphenyl)-7-methyl-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015174
(1S)-6,8-dimethyl-1-(4-methylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638894
7-bromo-1-(4-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820312

Frequently Asked Questions

What is the IUPAC name of (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 42278323) is (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1.
What is the InChIKey of (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VTIMUBGNIHPXIR-JTSKRJEESA-N. The full InChI is InChI=1S/C25H25NO4S/c1-14-11-15(2)20-19(12-14)30-24-21(23(20)27)22(16-6-8-18(31-3)9-7-16)26(25(24)28)13-17-5-4-10-29-17/h6-9,11-12,17,22H,4-5,10,13H2,1-3H3/t17-,22-/m0/s1.
What are the key properties of (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 435.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 42278323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).