7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H20FN3O3S2 — CID 3408737

IUPAC7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1
InChIInChI=1S/C24H20FN3O3S2/c1-12(2)10-18-26-27-24(33-18)28-20(13-4-7-15(32-3)8-5-13)19-21(29)16-11-14(25)6-9-17(16)31-22(19)23(28)30/h4-9,11-12,20H,10H2,1-3H3
InChIKeyDDIQNBOHAFFVRT-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.45
Rot. Bonds5

About 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3408737) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3408737
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC Name7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1
InChIInChI=1S/C24H20FN3O3S2/c1-12(2)10-18-26-27-24(33-18)28-20(13-4-7-15(32-3)8-5-13)19-21(29)16-11-14(25)6-9-17(16)31-22(19)23(28)30/h4-9,11-12,20H,10H2,1-3H3
InChIKeyDDIQNBOHAFFVRT-UHFFFAOYSA-N
XLogP5.45
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-(4-chlorophenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000962
(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2020252
7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819606
(1R)-7-chloro-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971201
(1R)-1-(4-chlorophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954826
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3360999
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-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819610
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820764
7-bromo-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819602
(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001080

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1.
What is the InChIKey of 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DDIQNBOHAFFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c1-12(2)10-18-26-27-24(33-18)28-20(13-4-7-15(32-3)8-5-13)19-21(29)16-11-14(25)6-9-17(16)31-22(19)23(28)30/h4-9,11-12,20H,10H2,1-3H3.
What are the key properties of 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.57 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3408737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).