4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C19H14F3N4O4S+ — CID 53296498

IUPAC4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[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(F)(F)F)cc(C)c3c2N)cc1
InChIInChI=1S/C19H13F3N4O4S/c1-8-7-11(19(20,21)22)24-17-12(8)13(23)16(31-17)15(27)14-18(28)30-25-26(14)9-3-5-10(29-2)6-4-9/h3-7H,1-2H3,(H2-,23,25,27,28)/p+1
InChIKeyGVHLXBDQHBMQCS-UHFFFAOYSA-O
MW451.41 g/mol
LogP3.00
Rot. Bonds4

About 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53296498) has the molecular formula C19H14F3N4O4S+ and a molecular weight of 451.41 g/mol. Its IUPAC name is 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53296498
Molecular FormulaC19H14F3N4O4S+
Molecular Weight451.41 g/mol
Exact Mass451.07
IUPAC Name4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[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(F)(F)F)cc(C)c3c2N)cc1
InChIInChI=1S/C19H13F3N4O4S/c1-8-7-11(19(20,21)22)24-17-12(8)13(23)16(31-17)15(27)14-18(28)30-25-26(14)9-3-5-10(29-2)6-4-9/h3-7H,1-2H3,(H2-,23,25,27,28)/p+1
InChIKeyGVHLXBDQHBMQCS-UHFFFAOYSA-O
XLogP3.00
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53296498) is 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[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(F)(F)F)cc(C)c3c2N)cc1.
What is the InChIKey of 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is GVHLXBDQHBMQCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13F3N4O4S/c1-8-7-11(19(20,21)22)24-17-12(8)13(23)16(31-17)15(27)14-18(28)30-25-26(14)9-3-5-10(29-2)6-4-9/h3-7H,1-2H3,(H2-,23,25,27,28)/p+1.
What are the key properties of 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 451.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).