3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C27H29BrN2O4S — CID 98421990

IUPAC3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H29BrN2O4S/c1-19-6-8-22(9-7-19)34-18-24-23-11-15-35-25(23)10-12-30(24)26(31)17-29(13-14-33-2)27(32)20-4-3-5-21(28)16-20/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3/t24-/m0/s1
InChIKeyKUAHGMBYWISCOV-DEOSSOPVSA-N
MW557.51 g/mol
LogP5.11
Rot. Bonds9

About 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 98421990) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
PubChem CID98421990
Molecular FormulaC27H29BrN2O4S
Molecular Weight557.51 g/mol
Exact Mass556.10
IUPAC Name3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
SMILESCOCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H29BrN2O4S/c1-19-6-8-22(9-7-19)34-18-24-23-11-15-35-25(23)10-12-30(24)26(31)17-29(13-14-33-2)27(32)20-4-3-5-21(28)16-20/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3/t24-/m0/s1
InChIKeyKUAHGMBYWISCOV-DEOSSOPVSA-N
XLogP5.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide with MolForge

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Related Compounds

3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169282
3-bromo-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 98408123
3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 46009997
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 93166135
N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167055
3-bromo-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 98276187
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93166134
2-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169100
N-(2-methoxyethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93167545
3-methoxy-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169504
N-(2-methoxyethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 46010463
3-methyl-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylbenzamide
CID 93168902

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 98421990) is 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is KUAHGMBYWISCOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c1-19-6-8-22(9-7-19)34-18-24-23-11-15-35-25(23)10-12-30(24)26(31)17-29(13-14-33-2)27(32)20-4-3-5-21(28)16-20/h3-9,11,15-16,24H,10,12-14,17-18H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?
3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 557.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methoxyethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 98421990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).