methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C18H20N2O3S — CID 121130847

IUPACmethyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C18H20N2O3S/c1-11-4-5-13(10-12(11)2)19-18(22)20-8-6-15-14(7-9-24-15)16(20)17(21)23-3/h4-5,7,9-10,16H,6,8H2,1-3H3,(H,19,22)
InChIKeyLIMMEICTJGTGKL-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.67
Rot. Bonds2

About methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 121130847) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID121130847
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C18H20N2O3S/c1-11-4-5-13(10-12(11)2)19-18(22)20-8-6-15-14(7-9-24-15)16(20)17(21)23-3/h4-5,7,9-10,16H,6,8H2,1-3H3,(H,19,22)
InChIKeyLIMMEICTJGTGKL-UHFFFAOYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 5-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130833
methyl 5-[(4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130836
methyl 5-(2-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565267
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269
methyl 5-(4-fluorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565283
methyl 5-(5-oxopyrrolidine-2-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565182
methyl 5-(9H-xanthene-9-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565363
methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565316
N-(4-chlorophenyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121119
methyl 5-(5-phenyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565392
methyl (4R)-5-(4-oxochromene-2-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 97105143
methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565385

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 121130847) is methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is LIMMEICTJGTGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11-4-5-13(10-12(11)2)19-18(22)20-8-6-15-14(7-9-24-15)16(20)17(21)23-3/h4-5,7,9-10,16H,6,8H2,1-3H3,(H,19,22).
What are the key properties of methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dimethylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 121130847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).