3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide

C27H29ClN2O3S — CID 93168382

IUPAC3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C27H29ClN2O3S/c1-4-29(27(32)20-6-5-7-21(28)15-20)16-26(31)30-12-10-25-22(11-13-34-25)23(30)17-33-24-9-8-18(2)14-19(24)3/h5-9,11,13-15,23H,4,10,12,16-17H2,1-3H3/t23-/m0/s1
InChIKeyKOLRPUKXMQOSQJ-QHCPKHFHSA-N
MW497.06 g/mol
LogP5.69
Rot. Bonds7

About 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide

3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide (PubChem CID 93168382) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
PubChem CID93168382
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC Name3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C27H29ClN2O3S/c1-4-29(27(32)20-6-5-7-21(28)15-20)16-26(31)30-12-10-25-22(11-13-34-25)23(30)17-33-24-9-8-18(2)14-19(24)3/h5-9,11,13-15,23H,4,10,12,16-17H2,1-3H3/t23-/m0/s1
InChIKeyKOLRPUKXMQOSQJ-QHCPKHFHSA-N
XLogP5.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46011102
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 93168363
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 93168345
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 93168450
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylacetamide
CID 93168349
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 46011087
3-chloro-N-ethyl-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93170176
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 93168444
N-ethyl-3-methoxy-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93171187
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methoxyacetamide
CID 46011099
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93168667
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide
CID 46011234

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide?
The IUPAC name of 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide (CID 93168382) is 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide?
The canonical SMILES for 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide is CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide?
The InChIKey is KOLRPUKXMQOSQJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-4-29(27(32)20-6-5-7-21(28)15-20)16-26(31)30-12-10-25-22(11-13-34-25)23(30)17-33-24-9-8-18(2)14-19(24)3/h5-9,11,13-15,23H,4,10,12,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide?
3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 497.06 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide is sourced from PubChem (CID 93168382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).