1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H25N3O4S — CID 78254101

IUPAC1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)C3=C(C(=O)C4CC(C)CCC4O3)C2c2ccc(O)cc2)s1
InChIInChI=1S/C23H25N3O4S/c1-3-4-17-24-25-23(31-17)26-19(13-6-8-14(27)9-7-13)18-20(28)15-11-12(2)5-10-16(15)30-21(18)22(26)29/h6-9,12,15-16,19,27H,3-5,10-11H2,1-2H3
InChIKeyWZWWJPNAHAUECG-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.94
Rot. Bonds4

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

1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78254101) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78254101
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)C3=C(C(=O)C4CC(C)CCC4O3)C2c2ccc(O)cc2)s1
InChIInChI=1S/C23H25N3O4S/c1-3-4-17-24-25-23(31-17)26-19(13-6-8-14(27)9-7-13)18-20(28)15-11-12(2)5-10-16(15)30-21(18)22(26)29/h6-9,12,15-16,19,27H,3-5,10-11H2,1-2H3
InChIKeyWZWWJPNAHAUECG-UHFFFAOYSA-N
XLogP3.94
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-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-(3,4-dimethoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260709
1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78228115
7-fluoro-1-(2-fluorophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260508
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254217
7-methyl-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74482403
7-chloro-1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254633
7-chloro-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255347
methyl 2-[1-(4-ethoxyphenyl)-7-methyl-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73260450
7-chloro-1-(3,4-dimethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254542
1-(4-tert-butylphenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254370
1-(3,4-dimethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255569
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254935

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78254101) is 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)C3=C(C(=O)C4CC(C)CCC4O3)C2c2ccc(O)cc2)s1.
What is the InChIKey of 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WZWWJPNAHAUECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-4-17-24-25-23(31-17)26-19(13-6-8-14(27)9-7-13)18-20(28)15-11-12(2)5-10-16(15)30-21(18)22(26)29/h6-9,12,15-16,19,27H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 439.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78254101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).