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

C23H18N4O6S — CID 23472752

IUPAC6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(CC)s1)C3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O6S/c1-3-17-24-25-23(34-17)26-19(12-6-5-7-13(10-12)27(30)31)18-20(28)15-9-8-14(32-4-2)11-16(15)33-21(18)22(26)29/h5-11,19H,3-4H2,1-2H3
InChIKeyJVMSQOAJOYUELR-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.26
Rot. Bonds6

About 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 23472752) has the molecular formula C23H18N4O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID23472752
Molecular FormulaC23H18N4O6S
Molecular Weight478.49 g/mol
Exact Mass478.09
IUPAC Name6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(CC)s1)C3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O6S/c1-3-17-24-25-23(34-17)26-19(12-6-5-7-13(10-12)27(30)31)18-20(28)15-9-8-14(32-4-2)11-16(15)33-21(18)22(26)29/h5-11,19H,3-4H2,1-2H3
InChIKeyJVMSQOAJOYUELR-UHFFFAOYSA-N
XLogP4.26
TPSA128.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methoxy-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472407
2-(4-ethoxyphenyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852018
1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4240108
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819766
1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472719
1-(3-bromophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707273
1-(4-butoxy-3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707314
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144435
(1S)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40817682
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707024
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methoxy-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472409
1-(3-nitrophenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4615589

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 23472752) is 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(CC)s1)C3c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JVMSQOAJOYUELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6S/c1-3-17-24-25-23(34-17)26-19(12-6-5-7-13(10-12)27(30)31)18-20(28)15-9-8-14(32-4-2)11-16(15)33-21(18)22(26)29/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 478.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 23472752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).