N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide

C29H33ClN2O3S — CID 46010142

IUPACN-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1C
InChIInChI=1S/C29H33ClN2O3S/c1-5-21(4)32(29(34)23-9-7-6-8-19(23)2)17-28(33)31-14-12-27-24(13-15-36-27)26(31)18-35-22-10-11-25(30)20(3)16-22/h6-11,13,15-16,21,26H,5,12,14,17-18H2,1-4H3
InChIKeyYFZPQNBTOMDMJH-UHFFFAOYSA-N
MW525.11 g/mol
LogP6.46
Rot. Bonds8

About N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide

N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 46010142) has the molecular formula C29H33ClN2O3S and a molecular weight of 525.11 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID46010142
Molecular FormulaC29H33ClN2O3S
Molecular Weight525.11 g/mol
Exact Mass524.19
IUPAC NameN-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1C
InChIInChI=1S/C29H33ClN2O3S/c1-5-21(4)32(29(34)23-9-7-6-8-19(23)2)17-28(33)31-14-12-27-24(13-15-36-27)26(31)18-35-22-10-11-25(30)20(3)16-22/h6-11,13,15-16,21,26H,5,12,14,17-18H2,1-4H3
InChIKeyYFZPQNBTOMDMJH-UHFFFAOYSA-N
XLogP6.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.11
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 93166588
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
CID 93170135
N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 46010137
1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 93166949
1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 93166950
N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46009940
N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93166724
N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93166722
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 46010132
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167162
N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
CID 93166573
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93170669

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide (CID 46010142) is N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide is CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1C.
What is the InChIKey of N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is YFZPQNBTOMDMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3S/c1-5-21(4)32(29(34)23-9-7-6-8-19(23)2)17-28(33)31-14-12-27-24(13-15-36-27)26(31)18-35-22-10-11-25(30)20(3)16-22/h6-11,13,15-16,21,26H,5,12,14,17-18H2,1-4H3.
What are the key properties of N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide?
N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 525.11 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 46010142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).