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

C23H18ClN3O3S — CID 23473181

IUPAC1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Cl)c1)N(c1nnc(CC)s1)C3=O
InChIInChI=1S/C23H18ClN3O3S/c1-3-12-8-9-16-15(10-12)20(28)18-19(13-6-5-7-14(24)11-13)27(22(29)21(18)30-16)23-26-25-17(4-2)31-23/h5-11,19H,3-4H2,1-2H3
InChIKeyJZQVDDOJKREOMK-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.17
Rot. Bonds4

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

1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 23473181) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID23473181
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Cl)c1)N(c1nnc(CC)s1)C3=O
InChIInChI=1S/C23H18ClN3O3S/c1-3-12-8-9-16-15(10-12)20(28)18-19(13-6-5-7-14(24)11-13)27(22(29)21(18)30-16)23-26-25-17(4-2)31-23/h5-11,19H,3-4H2,1-2H3
InChIKeyJZQVDDOJKREOMK-UHFFFAOYSA-N
XLogP5.17
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473171
1-(3-chlorophenyl)-7-ethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473085
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4253965
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707183
(1R)-1-(4-bromophenyl)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014100
1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3888955
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
(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000032
(1R)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000033
methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2012640
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 23473181) is 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Cl)c1)N(c1nnc(CC)s1)C3=O.
What is the InChIKey of 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JZQVDDOJKREOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-3-12-8-9-16-15(10-12)20(28)18-19(13-6-5-7-14(24)11-13)27(22(29)21(18)30-16)23-26-25-17(4-2)31-23/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.94 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 23473181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).