2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H24N2O3S — CID 78355269

IUPAC2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2cccc(C)n2)cc1
InChIInChI=1S/C24H24N2O3S/c1-14-6-5-9-19(25-14)26-21(15-10-12-16(30-2)13-11-15)20-22(27)17-7-3-4-8-18(17)29-23(20)24(26)28/h5-6,9-13,17-18,21H,3-4,7-8H2,1-2H3
InChIKeyUCRMQENKDFGVCG-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.61
Rot. Bonds3

About 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78355269) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78355269
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2cccc(C)n2)cc1
InChIInChI=1S/C24H24N2O3S/c1-14-6-5-9-19(25-14)26-21(15-10-12-16(30-2)13-11-15)20-22(27)17-7-3-4-8-18(17)29-23(20)24(26)28/h5-6,9-13,17-18,21H,3-4,7-8H2,1-2H3
InChIKeyUCRMQENKDFGVCG-UHFFFAOYSA-N
XLogP4.61
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317315
1-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78354327
1-(4-fluorophenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317045
7-bromo-1-(4-chlorophenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78336429
1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78335184
1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78331082
1-(3-hydroxyphenyl)-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78229783
7-fluoro-2-(6-methyl-2-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74721517
2-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744620
1-(3-propoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332848
2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78227604
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252192

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78355269) is 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2cccc(C)n2)cc1.
What is the InChIKey of 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UCRMQENKDFGVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-14-6-5-9-19(25-14)26-21(15-10-12-16(30-2)13-11-15)20-22(27)17-7-3-4-8-18(17)29-23(20)24(26)28/h5-6,9-13,17-18,21H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 420.53 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78355269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).