N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C27H28N2O5S — CID 42837825

IUPACN-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N2O5S/c1-3-28(27(31)19-8-9-23-24(14-19)34-17-33-23)15-26(30)29-12-10-25-20(11-13-35-25)21(29)16-32-22-7-5-4-6-18(22)2/h4-9,11,13-14,21H,3,10,12,15-17H2,1-2H3
InChIKeyXENFDJCBXJVNJB-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.45
Rot. Bonds7

About N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42837825) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42837825
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N2O5S/c1-3-28(27(31)19-8-9-23-24(14-19)34-17-33-23)15-26(30)29-12-10-25-20(11-13-35-25)21(29)16-32-22-7-5-4-6-18(22)2/h4-9,11,13-14,21H,3,10,12,15-17H2,1-2H3
InChIKeyXENFDJCBXJVNJB-UHFFFAOYSA-N
XLogP4.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93171318
N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46012297
N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 93169800
N-ethyl-3-methoxy-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93171187
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide
CID 98371777
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4305921
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide
CID 98371789
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 93168363
N-ethyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 93171182
N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46012337
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 93168345
N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 46011259

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 42837825) is N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XENFDJCBXJVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-28(27(31)19-8-9-23-24(14-19)34-17-33-23)15-26(30)29-12-10-25-20(11-13-35-25)21(29)16-32-22-7-5-4-6-18(22)2/h4-9,11,13-14,21H,3,10,12,15-17H2,1-2H3.
What are the key properties of N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42837825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).