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

C23H19N3O4S — CID 4104764

IUPAC1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C23H19N3O4S/c1-2-3-12-29-15-10-8-14(9-11-15)19-18-20(27)16-6-4-5-7-17(16)30-21(18)22(28)26(19)23-25-24-13-31-23/h4-11,13,19H,2-3,12H2,1H3
InChIKeyZMLUBELUVCAQFK-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.57
Rot. Bonds6

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

1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4104764) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4104764
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C23H19N3O4S/c1-2-3-12-29-15-10-8-14(9-11-15)19-18-20(27)16-6-4-5-7-17(16)30-21(18)22(28)26(19)23-25-24-13-31-23/h4-11,13,19H,2-3,12H2,1H3
InChIKeyZMLUBELUVCAQFK-UHFFFAOYSA-N
XLogP4.57
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-butoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143281
7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706911
(1R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638092
7-fluoro-1-(4-hexoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707091
7-chloro-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3662288
1-(4-chlorophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706852
1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819123
(1S)-1-(4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305052
methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525897
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
2-(4-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852453
1-(4-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3710746

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4104764) is 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZMLUBELUVCAQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-2-3-12-29-15-10-8-14(9-11-15)19-18-20(27)16-6-4-5-7-17(16)30-21(18)22(28)26(19)23-25-24-13-31-23/h4-11,13,19H,2-3,12H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 433.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4104764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).