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

C30H44N2O2S — CID 98403289

IUPACN-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide
SMILESCCCCCCCCC(=O)N(CCCCC)CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C
InChIInChI=1S/C30H44N2O2S/c1-4-6-8-9-10-11-17-28(33)31(20-14-7-5-2)23-29(34)32-21-18-27-26(19-22-35-27)30(32)25-16-13-12-15-24(25)3/h12-13,15-16,19,22,30H,4-11,14,17-18,20-21,23H2,1-3H3/t30-/m0/s1
InChIKeyMKHVIHCGNXNUJA-PMERELPUSA-N
MW496.76 g/mol
LogP7.30
Rot. Bonds14

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

N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide (PubChem CID 98403289) has the molecular formula C30H44N2O2S and a molecular weight of 496.76 g/mol. Its IUPAC name is N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide
PubChem CID98403289
Molecular FormulaC30H44N2O2S
Molecular Weight496.76 g/mol
Exact Mass496.31
IUPAC NameN-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide
SMILESCCCCCCCCC(=O)N(CCCCC)CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C
InChIInChI=1S/C30H44N2O2S/c1-4-6-8-9-10-11-17-28(33)31(20-14-7-5-2)23-29(34)32-21-18-27-26(19-22-35-27)30(32)25-16-13-12-15-24(25)3/h12-13,15-16,19,22,30H,4-11,14,17-18,20-21,23H2,1-3H3/t30-/m0/s1
InChIKeyMKHVIHCGNXNUJA-PMERELPUSA-N
XLogP7.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 57.30
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-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]decanamide
CID 5179653
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-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbutanamide
CID 7494812
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-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yldecanamide
CID 3269836
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
CID 7237908
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-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3965925
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-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]nonanamide
CID 4561624
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide?
The IUPAC name of N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide (CID 98403289) is N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide.
What is the SMILES notation for N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide?
The canonical SMILES for N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide is CCCCCCCCC(=O)N(CCCCC)CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C.
What is the InChIKey of N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide?
The InChIKey is MKHVIHCGNXNUJA-PMERELPUSA-N. The full InChI is InChI=1S/C30H44N2O2S/c1-4-6-8-9-10-11-17-28(33)31(20-14-7-5-2)23-29(34)32-21-18-27-26(19-22-35-27)30(32)25-16-13-12-15-24(25)3/h12-13,15-16,19,22,30H,4-11,14,17-18,20-21,23H2,1-3H3/t30-/m0/s1.
What are the key properties of N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide?
N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide has a molecular weight of 496.76 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide is sourced from PubChem (CID 98403289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).