5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H29NO4S — CID 18881310

IUPAC5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C26H29NO4S/c1-15(2)30-12-6-11-27-22(18-7-9-19(32-5)10-8-18)21-23(28)20-14-16(3)13-17(4)24(20)31-25(21)26(27)29/h7-10,13-15,22H,6,11-12H2,1-5H3
InChIKeyRSYBSBOOTALEKY-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.49
Rot. Bonds7

About 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18881310) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18881310
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C26H29NO4S/c1-15(2)30-12-6-11-27-22(18-7-9-19(32-5)10-8-18)21-23(28)20-14-16(3)13-17(4)24(20)31-25(21)26(27)29/h7-10,13-15,22H,6,11-12H2,1-5H3
InChIKeyRSYBSBOOTALEKY-UHFFFAOYSA-N
XLogP5.49
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropyl)-5,7-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880689
2-(2-methoxyethyl)-5,7-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880642
(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316827
5,7-dimethyl-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881276
5,7-dimethyl-2-(3-propan-2-yloxypropyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881292
5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880890
(1R)-1-(4-bromophenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019658
2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880766
2-butyl-1-(4-chlorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880742
7-methyl-2-(3-propan-2-yloxypropyl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3422074
1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5006500
1-(4-ethylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820088

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18881310) is 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RSYBSBOOTALEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-15(2)30-12-6-11-27-22(18-7-9-19(32-5)10-8-18)21-23(28)20-14-16(3)13-17(4)24(20)31-25(21)26(27)29/h7-10,13-15,22H,6,11-12H2,1-5H3.
What are the key properties of 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18881310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).