N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide

C28H40N2O2S — CID 5179653

IUPACN-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide
SMILESCCCCCCCCCC(=O)N(CC)CC(=O)N1CCc2sccc2C1c1ccccc1C
InChIInChI=1S/C28H40N2O2S/c1-4-6-7-8-9-10-11-16-26(31)29(5-2)21-27(32)30-19-17-25-24(18-20-33-25)28(30)23-15-13-12-14-22(23)3/h12-15,18,20,28H,4-11,16-17,19,21H2,1-3H3
InChIKeyIMJTWUOBVICVTA-UHFFFAOYSA-N
MW468.71 g/mol
LogP6.52
Rot. Bonds12

About N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide

N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide (PubChem CID 5179653) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide
PubChem CID5179653
Molecular FormulaC28H40N2O2S
Molecular Weight468.71 g/mol
Exact Mass468.28
IUPAC NameN-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide
SMILESCCCCCCCCCC(=O)N(CC)CC(=O)N1CCc2sccc2C1c1ccccc1C
InChIInChI=1S/C28H40N2O2S/c1-4-6-7-8-9-10-11-16-26(31)29(5-2)21-27(32)30-19-17-25-24(18-20-33-25)28(30)23-15-13-12-14-22(23)3/h12-15,18,20,28H,4-11,16-17,19,21H2,1-3H3
InChIKeyIMJTWUOBVICVTA-UHFFFAOYSA-N
XLogP6.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide
CID 98403289
N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide
CID 4310031
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3965925
N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7395908
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yldecanamide
CID 3269836
N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7494812
4-butyl-N-ethyl-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93036854
1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 3629901
3-methyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylbutanamide
CID 42779513
N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 5162433
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide
CID 42779515
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
CID 7237908

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide?
The IUPAC name of N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide (CID 5179653) is N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide.
What is the SMILES notation for N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide?
The canonical SMILES for N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide is CCCCCCCCCC(=O)N(CC)CC(=O)N1CCc2sccc2C1c1ccccc1C.
What is the InChIKey of N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide?
The InChIKey is IMJTWUOBVICVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-4-6-7-8-9-10-11-16-26(31)29(5-2)21-27(32)30-19-17-25-24(18-20-33-25)28(30)23-15-13-12-14-22(23)3/h12-15,18,20,28H,4-11,16-17,19,21H2,1-3H3.
What are the key properties of N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide?
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide has a molecular weight of 468.71 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide is sourced from PubChem (CID 5179653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).