4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one

C18H15N4O5S+ — CID 53296658

IUPAC4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCC(=O)c1c(C)nc2sc(C(=O)c3c(=O)o[nH][n+]3C)c(N)c2c1-c1ccco1
InChIInChI=1S/C18H14N4O5S/c1-7-10(8(2)23)11(9-5-4-6-26-9)12-13(19)16(28-17(12)20-7)15(24)14-18(25)27-21-22(14)3/h4-6H,1-3H3,(H2-,19,21,24,25)/p+1
InChIKeyMLVILKIOKSQNEL-UHFFFAOYSA-O
MW399.41 g/mol
LogP1.99
Rot. Bonds4

About 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one

4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53296658) has the molecular formula C18H15N4O5S+ and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53296658
Molecular FormulaC18H15N4O5S+
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCC(=O)c1c(C)nc2sc(C(=O)c3c(=O)o[nH][n+]3C)c(N)c2c1-c1ccco1
InChIInChI=1S/C18H14N4O5S/c1-7-10(8(2)23)11(9-5-4-6-26-9)12-13(19)16(28-17(12)20-7)15(24)14-18(25)27-21-22(14)3/h4-6H,1-3H3,(H2-,19,21,24,25)/p+1
InChIKeyMLVILKIOKSQNEL-UHFFFAOYSA-O
XLogP1.99
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53296658) is 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is CC(=O)c1c(C)nc2sc(C(=O)c3c(=O)o[nH][n+]3C)c(N)c2c1-c1ccco1.
What is the InChIKey of 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is MLVILKIOKSQNEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N4O5S/c1-7-10(8(2)23)11(9-5-4-6-26-9)12-13(19)16(28-17(12)20-7)15(24)14-18(25)27-21-22(14)3/h4-6H,1-3H3,(H2-,19,21,24,25)/p+1.
What are the key properties of 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 399.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).