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

C21H14FN3O5S — CID 4707056

IUPAC1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nncs2)cc1OC
InChIInChI=1S/C21H14FN3O5S/c1-28-14-5-3-10(7-15(14)29-2)17-16-18(26)12-8-11(22)4-6-13(12)30-19(16)20(27)25(17)21-24-23-9-31-21/h3-9,17H,1-2H3
InChIKeyASTNNMZPKKYBBU-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.55
Rot. Bonds4

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

1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707056) has the molecular formula C21H14FN3O5S and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707056
Molecular FormulaC21H14FN3O5S
Molecular Weight439.42 g/mol
Exact Mass439.06
IUPAC Name1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nncs2)cc1OC
InChIInChI=1S/C21H14FN3O5S/c1-28-14-5-3-10(7-15(14)29-2)17-16-18(26)12-8-11(22)4-6-13(12)30-19(16)20(27)25(17)21-24-23-9-31-21/h3-9,17H,1-2H3
InChIKeyASTNNMZPKKYBBU-UHFFFAOYSA-N
XLogP3.55
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707069
1-(3-ethoxy-4-propoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707085
(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
7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3314962
1-(4-butoxy-3-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706910
1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4893776
(1R)-1-(3-fluorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015216
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707378
7-fluoro-1-(4-hexoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707091
1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707013
1-(4-ethoxy-3-methoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820782
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835653

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707056) is 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nncs2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ASTNNMZPKKYBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5S/c1-28-14-5-3-10(7-15(14)29-2)17-16-18(26)12-8-11(22)4-6-13(12)30-19(16)20(27)25(17)21-24-23-9-31-21/h3-9,17H,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 439.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).