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

C20H27N2OS+ — CID 7495306

IUPACbutyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
SMILESCCCC[NH2+]CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C
InChIInChI=1S/C20H26N2OS/c1-3-4-11-21-14-19(23)22-12-9-18-17(10-13-24-18)20(22)16-8-6-5-7-15(16)2/h5-8,10,13,20-21H,3-4,9,11-12,14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMFBUJBDUPJVQKD-FQEVSTJZSA-O
MW343.52 g/mol
LogP2.89
Rot. Bonds6

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

butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium (PubChem CID 7495306) has the molecular formula C20H27N2OS+ and a molecular weight of 343.52 g/mol. Its IUPAC name is butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Namebutyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
PubChem CID7495306
Molecular FormulaC20H27N2OS+
Molecular Weight343.52 g/mol
Exact Mass343.18
IUPAC Namebutyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
SMILESCCCC[NH2+]CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C
InChIInChI=1S/C20H26N2OS/c1-3-4-11-21-14-19(23)22-12-9-18-17(10-13-24-18)20(22)16-8-6-5-7-15(16)2/h5-8,10,13,20-21H,3-4,9,11-12,14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMFBUJBDUPJVQKD-FQEVSTJZSA-O
XLogP2.89
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7416633
1-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(pentylamino)ethanone
CID 7360793
1-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(pentylamino)ethanone
CID 7360795
2-(ethylamino)-1-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7271417
1-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 7237818
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
N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentylnonanamide
CID 98403289
2-[[(2S)-butan-2-yl]amino]-1-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283552
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
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

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium (CID 7495306) is butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium is CCCC[NH2+]CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C.
What is the InChIKey of butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The InChIKey is MFBUJBDUPJVQKD-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H26N2OS/c1-3-4-11-21-14-19(23)22-12-9-18-17(10-13-24-18)20(22)16-8-6-5-7-15(16)2/h5-8,10,13,20-21H,3-4,9,11-12,14H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium has a molecular weight of 343.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 7495306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).