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

C23H19N3O5S — CID 4707156

IUPAC2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)s1
InChIInChI=1S/C23H19N3O5S/c1-4-17-24-25-23(32-17)26-19(12-6-7-14(27)16(10-12)30-3)18-20(28)13-9-11(2)5-8-15(13)31-21(18)22(26)29/h5-10,19,27H,4H2,1-3H3
InChIKeyNJQQRTRSGYHONB-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.98
Rot. Bonds4

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

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707156) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707156
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)s1
InChIInChI=1S/C23H19N3O5S/c1-4-17-24-25-23(32-17)26-19(12-6-7-14(27)16(10-12)30-3)18-20(28)13-9-11(2)5-8-15(13)31-21(18)22(26)29/h5-10,19,27H,4H2,1-3H3
InChIKeyNJQQRTRSGYHONB-UHFFFAOYSA-N
XLogP3.98
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009400
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361
(1S)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2007949
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
(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1401194
(1R)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1423311
1-(3-ethoxy-4-pentoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707175
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819219
2-[4-[2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 4707178
1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3300575
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707156) is 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)s1.
What is the InChIKey of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NJQQRTRSGYHONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-4-17-24-25-23(32-17)26-19(12-6-7-14(27)16(10-12)30-3)18-20(28)13-9-11(2)5-8-15(13)31-21(18)22(26)29/h5-10,19,27H,4H2,1-3H3.
What are the key properties of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 449.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).