methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate

C15H16N2O2S — CID 82790741

IUPACmethyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCc3sccc3C2)c1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)10-2-3-12(16)13(8-10)17-6-4-14-11(9-17)5-7-20-14/h2-3,5,7-8H,4,6,9,16H2,1H3
InChIKeyLJRXQIFIPNOIEY-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.68
Rot. Bonds2

About methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate

methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate (PubChem CID 82790741) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
PubChem CID82790741
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCc3sccc3C2)c1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)10-2-3-12(16)13(8-10)17-6-4-14-11(9-17)5-7-20-14/h2-3,5,7-8H,4,6,9,16H2,1H3
InChIKeyLJRXQIFIPNOIEY-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate with MolForge

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Related Compounds

methyl 5-amino-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 61313257
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridine-4-carboxylate
CID 113220688
methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82777811
4-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 115468438
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 82800897
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate (CID 82790741) is methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate is COC(=O)c1ccc(N)c(N2CCc3sccc3C2)c1.
What is the InChIKey of methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
The InChIKey is LJRXQIFIPNOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)10-2-3-12(16)13(8-10)17-6-4-14-11(9-17)5-7-20-14/h2-3,5,7-8H,4,6,9,16H2,1H3.
What are the key properties of methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate has a molecular weight of 288.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 82790741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).