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

C20H27N2OS+ — CID 7347828

IUPACtert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
SMILESCc1ccc([C@H]2c3ccsc3CCN2C(=O)C[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C20H26N2OS/c1-14-5-7-15(8-6-14)19-16-10-12-24-17(16)9-11-22(19)18(23)13-21-20(2,3)4/h5-8,10,12,19,21H,9,11,13H2,1-4H3/p+1/t19-/m0/s1
InChIKeyPELKLCAKHXBZTO-IBGZPJMESA-O
MW343.52 g/mol
LogP2.89
Rot. Bonds3

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

tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium (PubChem CID 7347828) has the molecular formula C20H27N2OS+ and a molecular weight of 343.52 g/mol. Its IUPAC name is tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
PubChem CID7347828
Molecular FormulaC20H27N2OS+
Molecular Weight343.52 g/mol
Exact Mass343.18
IUPAC Nametert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
SMILESCc1ccc([C@H]2c3ccsc3CCN2C(=O)C[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C20H26N2OS/c1-14-5-7-15(8-6-14)19-16-10-12-24-17(16)9-11-22(19)18(23)13-21-20(2,3)4/h5-8,10,12,19,21H,9,11,13H2,1-4H3/p+1/t19-/m0/s1
InChIKeyPELKLCAKHXBZTO-IBGZPJMESA-O
XLogP2.89
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7356618
1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
CID 4317824
N,4-ditert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3482698
N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 3410644
cyclopropyl-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7349676
N-tert-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 5014784
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 3561787
N-[(2R)-butan-2-yl]-2-methyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7250090
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7482610
N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 7361188
N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3661850
1-[(2S)-butan-2-yl]-3,3-dimethyl-1-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 7360695

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium (CID 7347828) is tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium is Cc1ccc([C@H]2c3ccsc3CCN2C(=O)C[NH2+]C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
The InChIKey is PELKLCAKHXBZTO-IBGZPJMESA-O. The full InChI is InChI=1S/C20H26N2OS/c1-14-5-7-15(8-6-14)19-16-10-12-24-17(16)9-11-22(19)18(23)13-21-20(2,3)4/h5-8,10,12,19,21H,9,11,13H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium?
tert-butyl-[2-[(4S)-4-(4-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, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 7347828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).