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

C21H25ClN2O3S — CID 93166318

IUPACN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C21H25ClN2O3S/c1-3-10-23(15(2)25)13-21(26)24-11-8-20-18(9-12-28-20)19(24)14-27-17-6-4-16(22)5-7-17/h4-7,9,12,19H,3,8,10-11,13-14H2,1-2H3/t19-/m1/s1
InChIKeyRDWSDGIZQMKPRS-LJQANCHMSA-N
MW420.96 g/mol
LogP4.16
Rot. Bonds7

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

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide (PubChem CID 93166318) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 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]-N-propylacetamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide
PubChem CID93166318
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C21H25ClN2O3S/c1-3-10-23(15(2)25)13-21(26)24-11-8-20-18(9-12-28-20)19(24)14-27-17-6-4-16(22)5-7-17/h4-7,9,12,19H,3,8,10-11,13-14H2,1-2H3/t19-/m1/s1
InChIKeyRDWSDGIZQMKPRS-LJQANCHMSA-N
XLogP4.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 93166324
3-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propylurea
CID 93166869
1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-propylurea
CID 93166875
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]-3-methoxy-N-propylbenzamide
CID 93166343
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
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
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-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylcyclopropanecarboxamide
CID 93168887
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93166144
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 93166306

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]-N-propylacetamide?
The IUPAC name of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide (CID 93166318) is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide.
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]-N-propylacetamide?
The canonical SMILES for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)=O.
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]-N-propylacetamide?
The InChIKey is RDWSDGIZQMKPRS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-3-10-23(15(2)25)13-21(26)24-11-8-20-18(9-12-28-20)19(24)14-27-17-6-4-16(22)5-7-17/h4-7,9,12,19H,3,8,10-11,13-14H2,1-2H3/t19-/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]-N-propylacetamide?
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide has a molecular weight of 420.96 g/mol, XLogP of 4.16, 7 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]-N-propylacetamide is sourced from PubChem (CID 93166318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).