3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide

C17H18N4O4S2 — CID 142234183

IUPAC3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide
SMILESCN(C)C(=O)c1scc(NC2=C(NCc3cccs3)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C17H18N4O4S2/c1-20(2)17(25)14-13(22)10(8-27-14)19-12-11(15(23)21(3)16(12)24)18-7-9-5-4-6-26-9/h4-6,8,18-19,22H,7H2,1-3H3
InChIKeyUUXCWJXSECOUON-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.63
Rot. Bonds6

About 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide

3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide (PubChem CID 142234183) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide
PubChem CID142234183
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide
SMILESCN(C)C(=O)c1scc(NC2=C(NCc3cccs3)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C17H18N4O4S2/c1-20(2)17(25)14-13(22)10(8-27-14)19-12-11(15(23)21(3)16(12)24)18-7-9-5-4-6-26-9/h4-6,8,18-19,22H,7H2,1-3H3
InChIKeyUUXCWJXSECOUON-UHFFFAOYSA-N
XLogP1.63
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide
CID 142262696
2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
CID 20795558
N,N-dimethyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 78956358
4-amino-N,N-dimethyl-3-(thiophen-2-ylmethylamino)benzamide
CID 63361091
acetylene;ethane;4-[[4-(furan-2-ylmethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide;2-methylpropane
CID 142883683
N,N,2-trimethyl-2-(thiophen-2-ylmethylamino)propanamide
CID 115618443
3-[[1-benzyl-4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142234218
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
3-tert-butyl-5-oxo-N-(thiophen-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126471150
2-[4-(furan-2-yl)-6-oxopyrimidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 121090531

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide (CID 142234183) is 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide is CN(C)C(=O)c1scc(NC2=C(NCc3cccs3)C(=O)N(C)C2=O)c1O.
What is the InChIKey of 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide?
The InChIKey is UUXCWJXSECOUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-20(2)17(25)14-13(22)10(8-27-14)19-12-11(15(23)21(3)16(12)24)18-7-9-5-4-6-26-9/h4-6,8,18-19,22H,7H2,1-3H3.
What are the key properties of 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide?
3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 142234183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).