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

C27H29ClN2O4S — CID 93166324

IUPACN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-3-14-29(27(32)19-4-8-21(33-2)9-5-19)17-26(31)30-15-12-25-23(13-16-35-25)24(30)18-34-22-10-6-20(28)7-11-22/h4-11,13,16,24H,3,12,14-15,17-18H2,1-2H3/t24-/m1/s1
InChIKeyHUQJKBHVXHQOCY-XMMPIXPASA-N
MW513.06 g/mol
LogP5.47
Rot. Bonds9

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

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide (PubChem CID 93166324) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 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]-4-methoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide
PubChem CID93166324
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC NameN-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-3-14-29(27(32)19-4-8-21(33-2)9-5-19)17-26(31)30-15-12-25-23(13-16-35-25)24(30)18-34-22-10-6-20(28)7-11-22/h4-11,13,16,24H,3,12,14-15,17-18H2,1-2H3/t24-/m1/s1
InChIKeyHUQJKBHVXHQOCY-XMMPIXPASA-N
XLogP5.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 46009971
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 46010174
4-methoxy-N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 46010812
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylacetamide
CID 93166318
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
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
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-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93166134
4-methoxy-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 46010460
4-methoxy-N-(3-methoxypropyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 46011312
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

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]-4-methoxy-N-propylbenzamide?
The IUPAC name of 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) is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide.
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]-4-methoxy-N-propylbenzamide?
The canonical SMILES for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1.
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]-4-methoxy-N-propylbenzamide?
The InChIKey is HUQJKBHVXHQOCY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-3-14-29(27(32)19-4-8-21(33-2)9-5-19)17-26(31)30-15-12-25-23(13-16-35-25)24(30)18-34-22-10-6-20(28)7-11-22/h4-11,13,16,24H,3,12,14-15,17-18H2,1-2H3/t24-/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]-4-methoxy-N-propylbenzamide?
N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzamide has a molecular weight of 513.06 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-4-methoxy-N-propylbenzamide is sourced from PubChem (CID 93166324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).