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

C23H19N3O3S2 — CID 18819075

IUPAC1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(SC)cc2)s1
InChIInChI=1S/C23H19N3O3S2/c1-3-6-17-24-25-23(31-17)26-19(13-9-11-14(30-2)12-10-13)18-20(27)15-7-4-5-8-16(15)29-21(18)22(26)28/h4-5,7-12,19H,3,6H2,1-2H3
InChIKeyQGNUQLNCODZXFC-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.07
Rot. Bonds5

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

1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819075) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819075
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC Name1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(SC)cc2)s1
InChIInChI=1S/C23H19N3O3S2/c1-3-6-17-24-25-23(31-17)26-19(13-9-11-14(30-2)12-10-13)18-20(27)15-7-4-5-8-16(15)29-21(18)22(26)28/h4-5,7-12,19H,3,6H2,1-2H3
InChIKeyQGNUQLNCODZXFC-UHFFFAOYSA-N
XLogP5.07
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-(3-ethoxy-4-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819068
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
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819396
(1S)-1-phenyl-2-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316424
7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820720
(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-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820728
7-chloro-1-(3,4-dichlorophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819395
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707129
7-methyl-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819212
1-(4-fluorophenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4220056

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819075) is 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(SC)cc2)s1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QGNUQLNCODZXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-3-6-17-24-25-23(31-17)26-19(13-9-11-14(30-2)12-10-13)18-20(27)15-7-4-5-8-16(15)29-21(18)22(26)28/h4-5,7-12,19H,3,6H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 449.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).