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

C19H16N6O3S — CID 153385834

IUPACN-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1c[nH]c2cscc12)NC(=O)c1cncn1-c1ccccn1
InChIInChI=1S/C19H16N6O3S/c20-18(27)17(26)13(5-11-6-23-14-9-29-8-12(11)14)24-19(28)15-7-21-10-25(15)16-3-1-2-4-22-16/h1-4,6-10,13,23H,5H2,(H2,20,27)(H,24,28)
InChIKeyLQCROFZPRBXYFJ-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.21
Rot. Bonds7

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

N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide (PubChem CID 153385834) 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-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
PubChem CID153385834
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1c[nH]c2cscc12)NC(=O)c1cncn1-c1ccccn1
InChIInChI=1S/C19H16N6O3S/c20-18(27)17(26)13(5-11-6-23-14-9-29-8-12(11)14)24-19(28)15-7-21-10-25(15)16-3-1-2-4-22-16/h1-4,6-10,13,23H,5H2,(H2,20,27)(H,24,28)
InChIKeyLQCROFZPRBXYFJ-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-(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-thieno[3,4-b]furan-3-ylbutan-2-yl)-3-pyridin-2-ylimidazole-4-carboxamide
CID 153484099
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-(5H-furo[2,3-c]pyrrol-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385782
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385762
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-3,4-dioxo-1-(1,2-thiazol-5-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386313
N-[4-amino-1-(5H-cyclopenta[b]furan-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 162146910
N-[4-amino-1-(5-hydroxycyclopenta-1,3-dien-1-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385262
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
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide
CID 147486998
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridazin-3-ylimidazole-4-carboxamide
CID 152805159

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
The IUPAC name of 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) is N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide is NC(=O)C(=O)C(Cc1c[nH]c2cscc12)NC(=O)c1cncn1-c1ccccn1.
What is the InChIKey of N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
The InChIKey is LQCROFZPRBXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c20-18(27)17(26)13(5-11-6-23-14-9-29-8-12(11)14)24-19(28)15-7-21-10-25(15)16-3-1-2-4-22-16/h1-4,6-10,13,23H,5H2,(H2,20,27)(H,24,28).
What are the key properties of N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide?
N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-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-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 153385834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).