4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide

C18H21N5O4S2 — CID 142262696

IUPAC4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide
SMILESCN(C)C(=O)c1scc(Nc2c(NCc3cccs3)c(=O)n(C)n(C)c2=O)c1O
InChIInChI=1S/C18H21N5O4S2/c1-21(2)18(27)15-14(24)11(9-29-15)20-13-12(19-8-10-6-5-7-28-10)16(25)22(3)23(4)17(13)26/h5-7,9,19-20,24H,8H2,1-4H3
InChIKeyQDWHAQSVLYDRSY-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.97
Rot. Bonds6

About 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide

4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide (PubChem CID 142262696) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide
PubChem CID142262696
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide
SMILESCN(C)C(=O)c1scc(Nc2c(NCc3cccs3)c(=O)n(C)n(C)c2=O)c1O
InChIInChI=1S/C18H21N5O4S2/c1-21(2)18(27)15-14(24)11(9-29-15)20-13-12(19-8-10-6-5-7-28-10)16(25)22(3)23(4)17(13)26/h5-7,9,19-20,24H,8H2,1-4H3
InChIKeyQDWHAQSVLYDRSY-UHFFFAOYSA-N
XLogP1.97
TPSA108.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N,N-dimethyl-4-[[1-methyl-2,5-dioxo-4-(thiophen-2-ylmethylamino)pyrrol-3-yl]amino]thiophene-2-carboxamide
CID 142234183
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
4-amino-N,N-dimethyl-3-(thiophen-2-ylmethylamino)benzamide
CID 63361091
N,N-dimethyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 78956358
N,N,2-trimethyl-2-(thiophen-2-ylmethylamino)propanamide
CID 115618443
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
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
1-methyl-3-(thiophen-2-ylmethylamino)pyrazin-2-one
CID 62939218

Frequently Asked Questions

What is the IUPAC name of 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide (CID 142262696) is 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide is CN(C)C(=O)c1scc(Nc2c(NCc3cccs3)c(=O)n(C)n(C)c2=O)c1O.
What is the InChIKey of 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is QDWHAQSVLYDRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-21(2)18(27)15-14(24)11(9-29-15)20-13-12(19-8-10-6-5-7-28-10)16(25)22(3)23(4)17(13)26/h5-7,9,19-20,24H,8H2,1-4H3.
What are the key properties of 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide?
4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,2-dimethyl-3,6-dioxo-5-(thiophen-2-ylmethylamino)pyridazin-4-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 142262696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).