N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide

C19H16N6O3S — CID 153385581

IUPACN-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1c[nH]c2ccsc12)NC(=O)c1ccnn1-c1ccccn1
InChIInChI=1S/C19H16N6O3S/c20-18(27)16(26)13(9-11-10-22-12-5-8-29-17(11)12)24-19(28)14-4-7-23-25(14)15-3-1-2-6-21-15/h1-8,10,13,22H,9H2,(H2,20,27)(H,24,28)
InChIKeyOGWDWKPMLBHIGN-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.21
Rot. Bonds7

About N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide

N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide (PubChem CID 153385581) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
PubChem CID153385581
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1c[nH]c2ccsc12)NC(=O)c1ccnn1-c1ccccn1
InChIInChI=1S/C19H16N6O3S/c20-18(27)16(26)13(9-11-10-22-12-5-8-29-17(11)12)24-19(28)14-4-7-23-25(14)15-3-1-2-6-21-15/h1-8,10,13,22H,9H2,(H2,20,27)(H,24,28)
InChIKeyOGWDWKPMLBHIGN-UHFFFAOYSA-N
XLogP1.21
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-thieno[3,2-b]thiophen-6-ylbutan-2-yl)-2-pyridin-2-ylpyrazole-3-carboxamide
CID 153385281
N-[4-amino-1-(4H-furo[3,2-b]pyrrol-3-yl)-3,4-dioxobutan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 153386037
N-[1-amino-5-(1-benzothiophen-3-yl)-1,2-dioxopentan-3-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 147427786
N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385834
N-[4-amino-3,4-dioxo-1-(1H-pyrrolo[3,2-c]pyridin-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386083
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 153385510
N-[4-amino-1-(furan-2-yl)-3,4-dioxobutan-2-yl]-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 149453599
N-[4-amino-3,4-dioxo-1-(1,3-thiazol-2-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386185
N-[4-amino-1-(5H-furo[2,3-c]pyrrol-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385782
N-[4-amino-1-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385867
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385622
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385785

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide (CID 153385581) is N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide is NC(=O)C(=O)C(Cc1c[nH]c2ccsc12)NC(=O)c1ccnn1-c1ccccn1.
What is the InChIKey of N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
The InChIKey is OGWDWKPMLBHIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c20-18(27)16(26)13(9-11-10-22-12-5-8-29-17(11)12)24-19(28)14-4-7-23-25(14)15-3-1-2-6-21-15/h1-8,10,13,22H,9H2,(H2,20,27)(H,24,28).
What are the key properties of N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 153385581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).