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

C27H30N2O4S — CID 93171187

IUPACN-ethyl-3-methoxy-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C27H30N2O4S/c1-4-28(27(31)20-9-7-10-21(16-20)32-3)17-26(30)29-14-12-25-22(13-15-34-25)23(29)18-33-24-11-6-5-8-19(24)2/h5-11,13,15-16,23H,4,12,14,17-18H2,1-3H3/t23-/m1/s1
InChIKeyKTRSKACGHRQGIR-HSZRJFAPSA-N
MW478.61 g/mol
LogP4.73
Rot. Bonds8

About 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

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 (PubChem CID 93171187) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-ethyl-3-methoxy-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID93171187
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC NameN-ethyl-3-methoxy-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C27H30N2O4S/c1-4-28(27(31)20-9-7-10-21(16-20)32-3)17-26(30)29-14-12-25-22(13-15-34-25)23(29)18-33-24-11-6-5-8-19(24)2/h5-11,13,15-16,23H,4,12,14,17-18H2,1-3H3/t23-/m1/s1
InChIKeyKTRSKACGHRQGIR-HSZRJFAPSA-N
XLogP4.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 46011002
3-methoxy-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 93167896
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-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42837825
3-methoxy-N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 46010820
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-[(2R)-2-methylbutyl]benzamide
CID 93169904
N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 46011761
3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 93168382
3-chloro-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46011102
3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 46011390
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1cccc(OC)c1.
What is the InChIKey of 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?
The InChIKey is KTRSKACGHRQGIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-4-28(27(31)20-9-7-10-21(16-20)32-3)17-26(30)29-14-12-25-22(13-15-34-25)23(29)18-33-24-11-6-5-8-19(24)2/h5-11,13,15-16,23H,4,12,14,17-18H2,1-3H3/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.61 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93171187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).