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

C16H18N2O2S — CID 82777811

IUPACmethyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCc3sccc3C2C)c1
InChIInChI=1S/C16H18N2O2S/c1-10-12-6-8-21-15(12)5-7-18(10)14-9-11(16(19)20-2)3-4-13(14)17/h3-4,6,8-10H,5,7,17H2,1-2H3
InChIKeyBUWHEJCFZFSYEH-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.24
Rot. Bonds2

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

methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate (PubChem CID 82777811) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
PubChem CID82777811
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Namemethyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCc3sccc3C2C)c1
InChIInChI=1S/C16H18N2O2S/c1-10-12-6-8-21-15(12)5-7-18(10)14-9-11(16(19)20-2)3-4-13(14)17/h3-4,6,8-10H,5,7,17H2,1-2H3
InChIKeyBUWHEJCFZFSYEH-UHFFFAOYSA-N
XLogP3.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82790741
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine
CID 55011051
4-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 62590534
methyl 2-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoate
CID 54939954
3-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011052
ethyl 6-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridine-3-carboxylate
CID 103610280
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
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
2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 62136637

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate (CID 82777811) is methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate is COC(=O)c1ccc(N)c(N2CCc3sccc3C2C)c1.
What is the InChIKey of methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
The InChIKey is BUWHEJCFZFSYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-12-6-8-21-15(12)5-7-18(10)14-9-11(16(19)20-2)3-4-13(14)17/h3-4,6,8-10H,5,7,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate?
methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate has a molecular weight of 302.40 g/mol, XLogP of 3.24, 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-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 82777811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).