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

C26H29NO4S — CID 27316827

IUPAC(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C26H29NO4S/c1-15(2)30-12-6-11-27-23(18-7-9-19(32-5)10-8-18)22-24(28)21-17(4)13-16(3)14-20(21)31-25(22)26(27)29/h7-10,13-15,23H,6,11-12H2,1-5H3/t23-/m1/s1
InChIKeyRBHVLPNDSQSRTJ-HSZRJFAPSA-N
MW451.59 g/mol
LogP5.49
Rot. Bonds7

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

(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316827) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316827
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C26H29NO4S/c1-15(2)30-12-6-11-27-23(18-7-9-19(32-5)10-8-18)22-24(28)21-17(4)13-16(3)14-20(21)31-25(22)26(27)29/h7-10,13-15,23H,6,11-12H2,1-5H3/t23-/m1/s1
InChIKeyRBHVLPNDSQSRTJ-HSZRJFAPSA-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

5,7-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881310
(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638926
1-(3-hydroxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108837
1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108908
1-(3-ethoxy-4-propoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108997
1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108890
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108780
1-(4-tert-butylphenyl)-2-(3-methoxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890746
2-(2-methoxyethyl)-6,8-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109109
(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
2-(3-methoxypropyl)-6,8-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890858

Frequently Asked Questions

What is the IUPAC name of (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316827) is (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RBHVLPNDSQSRTJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-15(2)30-12-6-11-27-23(18-7-9-19(32-5)10-8-18)22-24(28)21-17(4)13-16(3)14-20(21)31-25(22)26(27)29/h7-10,13-15,23H,6,11-12H2,1-5H3/t23-/m1/s1.
What are the key properties of (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-6,8-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 (1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).