7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H15N3O3S2 — CID 4706899

IUPAC7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C21H15N3O3S2/c1-11-3-8-15-14(9-11)18(25)16-17(12-4-6-13(28-2)7-5-12)24(20(26)19(16)27-15)21-23-22-10-29-21/h3-10,17H,1-2H3
InChIKeyALYJZPYLJMAJTA-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.42
Rot. Bonds3

About 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706899) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4706899
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C21H15N3O3S2/c1-11-3-8-15-14(9-11)18(25)16-17(12-4-6-13(28-2)7-5-12)24(20(26)19(16)27-15)21-23-22-10-29-21/h3-10,17H,1-2H3
InChIKeyALYJZPYLJMAJTA-UHFFFAOYSA-N
XLogP4.42
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-(3-fluorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015216
(1S)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066114
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3807454
(1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2029999
(1S)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2007949
7-fluoro-1-(4-methylsulfanylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708448
7-bromo-1-phenyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706931
(1R)-1-(4-fluorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2005363
1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707056
7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4271735
7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3408737
(1S)-1-(4-chlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2004024

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706899) is 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1.
What is the InChIKey of 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ALYJZPYLJMAJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c1-11-3-8-15-14(9-11)18(25)16-17(12-4-6-13(28-2)7-5-12)24(20(26)19(16)27-15)21-23-22-10-29-21/h3-10,17H,1-2H3.
What are the key properties of 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 421.50 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).