(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H27NO6S — CID 42387457

IUPAC(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C26H27NO6S/c1-16(2)10-12-32-19-7-5-6-17(14-19)23-22-24(28)20-8-3-4-9-21(20)33-25(22)26(29)27(23)18-11-13-34(30,31)15-18/h3-9,14,16,18,23H,10-13,15H2,1-2H3/t18-,23+/m1/s1
InChIKeyYJGQQGBQPGSQAG-JPYJTQIMSA-N
MW481.57 g/mol
LogP3.95
Rot. Bonds6

About (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 42387457) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID42387457
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C26H27NO6S/c1-16(2)10-12-32-19-7-5-6-17(14-19)23-22-24(28)20-8-3-4-9-21(20)33-25(22)26(29)27(23)18-11-13-34(30,31)15-18/h3-9,14,16,18,23H,10-13,15H2,1-2H3/t18-,23+/m1/s1
InChIKeyYJGQQGBQPGSQAG-JPYJTQIMSA-N
XLogP3.95
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872165
2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120442
2-methyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879633
(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316043
2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852701
1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2964607
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872167
1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819099
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120462
1-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120603

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 42387457) is (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YJGQQGBQPGSQAG-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-16(2)10-12-32-19-7-5-6-17(14-19)23-22-24(28)20-8-3-4-9-21(20)33-25(22)26(29)27(23)18-11-13-34(30,31)15-18/h3-9,14,16,18,23H,10-13,15H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 42387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).