3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H12N2O3S — CID 168560210

IUPAC3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3ccsc3c2)C(=O)N1CCO
InChIInChI=1S/C14H12N2O3S/c17-5-4-16-13(18)8-11(14(16)19)15-10-2-1-9-3-6-20-12(9)7-10/h1-3,6-8,15,17H,4-5H2
InChIKeyRRZXAXXBKFSBDJ-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.56
Rot. Bonds4

About 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560210) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560210
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3ccsc3c2)C(=O)N1CCO
InChIInChI=1S/C14H12N2O3S/c17-5-4-16-13(18)8-11(14(16)19)15-10-2-1-9-3-6-20-12(9)7-10/h1-3,6-8,15,17H,4-5H2
InChIKeyRRZXAXXBKFSBDJ-UHFFFAOYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558914
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]thiophene-2-carboxamide
CID 168559630
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione
CID 168557288
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560210) is 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc3ccsc3c2)C(=O)N1CCO.
What is the InChIKey of 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is RRZXAXXBKFSBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-5-4-16-13(18)8-11(14(16)19)15-10-2-1-9-3-6-20-12(9)7-10/h1-3,6-8,15,17H,4-5H2.
What are the key properties of 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 288.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).