3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C29H34N2O3S — CID 93169019

IUPAC3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2)c1
InChIInChI=1S/C29H34N2O3S/c1-21(2)12-15-30(29(33)23-9-7-8-22(3)18-23)19-28(32)31-16-13-27-25(14-17-35-27)26(31)20-34-24-10-5-4-6-11-24/h4-11,14,17-18,21,26H,12-13,15-16,19-20H2,1-3H3/t26-/m1/s1
InChIKeySPIQXYHUNXNTNU-AREMUKBSSA-N
MW490.67 g/mol
LogP5.75
Rot. Bonds9

About 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93169019) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
PubChem CID93169019
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2)c1
InChIInChI=1S/C29H34N2O3S/c1-21(2)12-15-30(29(33)23-9-7-8-22(3)18-23)19-28(32)31-16-13-27-25(14-17-35-27)26(31)20-34-24-10-5-4-6-11-24/h4-11,14,17-18,21,26H,12-13,15-16,19-20H2,1-3H3/t26-/m1/s1
InChIKeySPIQXYHUNXNTNU-AREMUKBSSA-N
XLogP5.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011600
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
CID 93170476
2-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 93168992
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
2-methyl-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011604
2-methyl-N-(3-methylbutyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169503
3-fluoro-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46011419
3-methoxy-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 93169081
4-fluoro-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 93169476

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The IUPAC name of 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93169019) is 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is Cc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2)c1.
What is the InChIKey of 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The InChIKey is SPIQXYHUNXNTNU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-21(2)12-15-30(29(33)23-9-7-8-22(3)18-23)19-28(32)31-16-13-27-25(14-17-35-27)26(31)20-34-24-10-5-4-6-11-24/h4-11,14,17-18,21,26H,12-13,15-16,19-20H2,1-3H3/t26-/m1/s1.
What are the key properties of 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 490.67 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 93169019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).