methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate

C18H22N2O2S — CID 118238623

IUPACmethyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3)nc1
InChIInChI=1S/C18H22N2O2S/c1-11-15-13(6-5-9-18(15,2)3)23-16(11)20-14-8-7-12(10-19-14)17(21)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyRKXCFCQYKTZLTK-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.60
Rot. Bonds3

About methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate

methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate (PubChem CID 118238623) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate
PubChem CID118238623
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Namemethyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3)nc1
InChIInChI=1S/C18H22N2O2S/c1-11-15-13(6-5-9-18(15,2)3)23-16(11)20-14-8-7-12(10-19-14)17(21)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyRKXCFCQYKTZLTK-UHFFFAOYSA-N
XLogP4.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate (CID 118238623) is methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3)nc1.
What is the InChIKey of methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate?
The InChIKey is RKXCFCQYKTZLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-15-13(6-5-9-18(15,2)3)23-16(11)20-14-8-7-12(10-19-14)17(21)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate?
methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,4,4-trimethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 118238623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).