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

C26H36N2O2S — CID 4310031

IUPACN-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2C1c1ccccc1C
InChIInChI=1S/C26H36N2O2S/c1-4-6-8-13-24(29)27(16-7-5-2)19-25(30)28-17-14-23-22(15-18-31-23)26(28)21-12-10-9-11-20(21)3/h9-12,15,18,26H,4-8,13-14,16-17,19H2,1-3H3
InChIKeyIRTZPRDSFLTVFK-UHFFFAOYSA-N
MW440.65 g/mol
LogP5.74
Rot. Bonds10

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

N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide (PubChem CID 4310031) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide
PubChem CID4310031
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC NameN-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2C1c1ccccc1C
InChIInChI=1S/C26H36N2O2S/c1-4-6-8-13-24(29)27(16-7-5-2)19-25(30)28-17-14-23-22(15-18-31-23)26(28)21-12-10-9-11-20(21)3/h9-12,15,18,26H,4-8,13-14,16-17,19H2,1-3H3
InChIKeyIRTZPRDSFLTVFK-UHFFFAOYSA-N
XLogP5.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.74
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-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]decanamide
CID 5179653
N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7494812
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
CID 7237908
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-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide
CID 42779515
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-(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-propan-2-yldecanamide
CID 3269836
3-methyl-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7418440
N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4007971

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide?
The IUPAC name of N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide (CID 4310031) is N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide?
The canonical SMILES for N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide is CCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2C1c1ccccc1C.
What is the InChIKey of N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide?
The InChIKey is IRTZPRDSFLTVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-4-6-8-13-24(29)27(16-7-5-2)19-25(30)28-17-14-23-22(15-18-31-23)26(28)21-12-10-9-11-20(21)3/h9-12,15,18,26H,4-8,13-14,16-17,19H2,1-3H3.
What are the key properties of N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide?
N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide has a molecular weight of 440.65 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]hexanamide is sourced from PubChem (CID 4310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).