1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C17H18N2O3S2 — CID 547417

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccs1
InChIInChI=1S/C17H18N2O3S2/c1-18(2)7-8-19-14(11-5-3-9-23-11)13(16(21)17(19)22)15(20)12-6-4-10-24-12/h3-6,9-10,14,21H,7-8H2,1-2H3
InChIKeyXTSCXTSFECSFGQ-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 547417) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID547417
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccs1
InChIInChI=1S/C17H18N2O3S2/c1-18(2)7-8-19-14(11-5-3-9-23-11)13(16(21)17(19)22)15(20)12-6-4-10-24-12/h3-6,9-10,14,21H,7-8H2,1-2H3
InChIKeyXTSCXTSFECSFGQ-UHFFFAOYSA-N
XLogP2.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 547417) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccs1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is XTSCXTSFECSFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-18(2)7-8-19-14(11-5-3-9-23-11)13(16(21)17(19)22)15(20)12-6-4-10-24-12/h3-6,9-10,14,21H,7-8H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 362.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 547417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).