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

C24H19N4O6S+ — CID 53297320

IUPAC4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)c2sc3nc(C)c(C(C)=O)c(-c4ccco4)c3c2N)cc1
InChIInChI=1S/C24H18N4O6S/c1-11-16(12(2)29)17(15-5-4-10-33-15)18-19(25)22(35-23(18)26-11)21(30)20-24(31)34-27-28(20)13-6-8-14(32-3)9-7-13/h4-10H,1-3H3,(H2-,25,27,30,31)/p+1
InChIKeyNBRAZWIIMJVMET-UHFFFAOYSA-O
MW491.51 g/mol
LogP3.45
Rot. Bonds6

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

4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53297320) has the molecular formula C24H19N4O6S+ and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53297320
Molecular FormulaC24H19N4O6S+
Molecular Weight491.51 g/mol
Exact Mass491.10
IUPAC Name4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)c2sc3nc(C)c(C(C)=O)c(-c4ccco4)c3c2N)cc1
InChIInChI=1S/C24H18N4O6S/c1-11-16(12(2)29)17(15-5-4-10-33-15)18-19(25)22(35-23(18)26-11)21(30)20-24(31)34-27-28(20)13-6-8-14(32-3)9-7-13/h4-10H,1-3H3,(H2-,25,27,30,31)/p+1
InChIKeyNBRAZWIIMJVMET-UHFFFAOYSA-O
XLogP3.45
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53297320) is 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)c2sc3nc(C)c(C(C)=O)c(-c4ccco4)c3c2N)cc1.
What is the InChIKey of 4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is NBRAZWIIMJVMET-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18N4O6S/c1-11-16(12(2)29)17(15-5-4-10-33-15)18-19(25)22(35-23(18)26-11)21(30)20-24(31)34-27-28(20)13-6-8-14(32-3)9-7-13/h4-10H,1-3H3,(H2-,25,27,30,31)/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-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[5-acetyl-3-amino-4-(furan-2-yl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 491.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53297320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).