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

C25H22BrN3O3S — CID 18819610

IUPAC7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1
InChIInChI=1S/C25H22BrN3O3S/c1-4-14-5-7-15(8-6-14)21-20-22(30)17-12-16(26)9-10-18(17)32-23(20)24(31)29(21)25-28-27-19(33-25)11-13(2)3/h5-10,12-13,21H,4,11H2,1-3H3
InChIKeyPUOXWNRABHNTPH-UHFFFAOYSA-N
MW524.44 g/mol
LogP5.92
Rot. Bonds5

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

7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819610) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819610
Molecular FormulaC25H22BrN3O3S
Molecular Weight524.44 g/mol
Exact Mass523.06
IUPAC Name7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1
InChIInChI=1S/C25H22BrN3O3S/c1-4-14-5-7-15(8-6-14)21-20-22(30)17-12-16(26)9-10-18(17)32-23(20)24(31)29(21)25-28-27-19(33-25)11-13(2)3/h5-10,12-13,21H,4,11H2,1-3H3
InChIKeyPUOXWNRABHNTPH-UHFFFAOYSA-N
XLogP5.92
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954139
7-bromo-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707214
(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
1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819245
(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
7-bromo-1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707220
(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
1-(4-ethylphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819209
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1.
What is the InChIKey of 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PUOXWNRABHNTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c1-4-14-5-7-15(8-6-14)21-20-22(30)17-12-16(26)9-10-18(17)32-23(20)24(31)29(21)25-28-27-19(33-25)11-13(2)3/h5-10,12-13,21H,4,11H2,1-3H3.
What are the key properties of 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 524.44 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).