N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide

C25H33ClN2O3S — CID 93166482

IUPACN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)C(C)C
InChIInChI=1S/C25H33ClN2O3S/c1-17(2)9-12-27(25(30)18(3)4)15-24(29)28-13-10-23-21(11-14-32-23)22(28)16-31-20-7-5-19(26)6-8-20/h5-8,11,14,17-18,22H,9-10,12-13,15-16H2,1-4H3/t22-/m1/s1
InChIKeyBVMPITZTMLPQFJ-JOCHJYFZSA-N
MW477.07 g/mol
LogP5.44
Rot. Bonds9

About N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide (PubChem CID 93166482) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
PubChem CID93166482
Molecular FormulaC25H33ClN2O3S
Molecular Weight477.07 g/mol
Exact Mass476.19
IUPAC NameN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)C(C)C
InChIInChI=1S/C25H33ClN2O3S/c1-17(2)9-12-27(25(30)18(3)4)15-24(29)28-13-10-23-21(11-14-32-23)22(28)16-31-20-7-5-19(26)6-8-20/h5-8,11,14,17-18,22H,9-10,12-13,15-16H2,1-4H3/t22-/m1/s1
InChIKeyBVMPITZTMLPQFJ-JOCHJYFZSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.07
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide with MolForge

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Related Compounds

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
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-[(2R)-2-methylbutyl]propanamide
CID 93166405
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-2-methylpropanamide
CID 46010053
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 93166483
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 93166484
2-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylpropanamide
CID 93167281
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
1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methylbutyl)urea
CID 98272450
N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46011602
N-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 93168316
N-(3-methylbutyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 93167451
N-(2-methoxyethyl)-2-methyl-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 46010458

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?
The IUPAC name of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide (CID 93166482) is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide is CC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)C(C)C.
What is the InChIKey of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?
The InChIKey is BVMPITZTMLPQFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-17(2)9-12-27(25(30)18(3)4)15-24(29)28-13-10-23-21(11-14-32-23)22(28)16-31-20-7-5-19(26)6-8-20/h5-8,11,14,17-18,22H,9-10,12-13,15-16H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide?
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide has a molecular weight of 477.07 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 93166482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).