ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate

C12H13F2N2O2S+ — CID 4744821

IUPACethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESCCOC(=O)c1sc2[nH+]c(C(F)F)cc(C)c2c1N
InChIInChI=1S/C12H12F2N2O2S/c1-3-18-12(17)9-8(15)7-5(2)4-6(10(13)14)16-11(7)19-9/h4,10H,3,15H2,1-2H3/p+1
InChIKeyQQVWPTNDWCNUPV-UHFFFAOYSA-O
MW287.31 g/mol
LogP2.72
Rot. Bonds3

About ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate

ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate (PubChem CID 4744821) has the molecular formula C12H13F2N2O2S+ and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
PubChem CID4744821
Molecular FormulaC12H13F2N2O2S+
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Nameethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESCCOC(=O)c1sc2[nH+]c(C(F)F)cc(C)c2c1N
InChIInChI=1S/C12H12F2N2O2S/c1-3-18-12(17)9-8(15)7-5(2)4-6(10(13)14)16-11(7)19-9/h4,10H,3,15H2,1-2H3/p+1
InChIKeyQQVWPTNDWCNUPV-UHFFFAOYSA-O
XLogP2.72
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4624136
ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4753619
methyl 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 3341332
ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carboxylate
CID 4103706
3-amino-N-(4-chlorophenyl)-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 4536570
ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate
CID 2763729
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
N-(4-acetylphenyl)-3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 3514934
ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
CID 602876
ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
CID 116646152
ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate (CID 4744821) is ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate is CCOC(=O)c1sc2[nH+]c(C(F)F)cc(C)c2c1N.
What is the InChIKey of ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The InChIKey is QQVWPTNDWCNUPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12F2N2O2S/c1-3-18-12(17)9-8(15)7-5(2)4-6(10(13)14)16-11(7)19-9/h4,10H,3,15H2,1-2H3/p+1.
What are the key properties of ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate is sourced from PubChem (CID 4744821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).