butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate

C14H19N2O2S+ — CID 4624136

IUPACbutan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESCCC(C)OC(=O)c1sc2[nH+]c(C)cc(C)c2c1N
InChIInChI=1S/C14H18N2O2S/c1-5-9(4)18-14(17)12-11(15)10-7(2)6-8(3)16-13(10)19-12/h6,9H,5,15H2,1-4H3/p+1
InChIKeyXDMUQPNLTXRFKP-UHFFFAOYSA-O
MW279.38 g/mol
LogP2.87
Rot. Bonds3

About butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate

butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate (PubChem CID 4624136) has the molecular formula C14H19N2O2S+ and a molecular weight of 279.38 g/mol. Its IUPAC name is butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate
PubChem CID4624136
Molecular FormulaC14H19N2O2S+
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Namebutan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESCCC(C)OC(=O)c1sc2[nH+]c(C)cc(C)c2c1N
InChIInChI=1S/C14H18N2O2S/c1-5-9(4)18-14(17)12-11(15)10-7(2)6-8(3)16-13(10)19-12/h6,9H,5,15H2,1-4H3/p+1
InChIKeyXDMUQPNLTXRFKP-UHFFFAOYSA-O
XLogP2.87
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4744821
N-(4-acetylphenyl)-3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 3514934
methyl 3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 3341332
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4753619
methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate
CID 4746466
butan-2-yl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659820
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
propan-2-yl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
CID 888534
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
butan-2-yl 2-(4-aminophenyl)acetate
CID 43830814
butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659825

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The IUPAC name of butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate (CID 4624136) is butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate.
What is the SMILES notation for butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The canonical SMILES for butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate is CCC(C)OC(=O)c1sc2[nH+]c(C)cc(C)c2c1N.
What is the InChIKey of butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The InChIKey is XDMUQPNLTXRFKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2O2S/c1-5-9(4)18-14(17)12-11(15)10-7(2)6-8(3)16-13(10)19-12/h6,9H,5,15H2,1-4H3/p+1.
What are the key properties of butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-amino-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxylate is sourced from PubChem (CID 4624136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).