3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride

C17H21ClN2OS — CID 120608334

IUPAC3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
SMILESCC1c2ccsc2CCN1C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-12-14-9-11-21-16(14)8-10-19(12)17(20)7-6-13-4-2-3-5-15(13)18;/h2-5,9,11-12H,6-8,10,18H2,1H3;1H
InChIKeyXXHRBXZXHHAZJH-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.83
Rot. Bonds3

About 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride

3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride (PubChem CID 120608334) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
PubChem CID120608334
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
SMILESCC1c2ccsc2CCN1C(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-12-14-9-11-21-16(14)8-10-19(12)17(20)7-6-13-4-2-3-5-15(13)18;/h2-5,9,11-12H,6-8,10,18H2,1H3;1H
InChIKeyXXHRBXZXHHAZJH-UHFFFAOYSA-N
XLogP3.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 94463277
2-[2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]aniline
CID 55079205
2-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]aniline
CID 107274405
5-chloro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pentan-1-one
CID 54916161
(3-amino-2-pyridinyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 104741824
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 43040542
2-chloro-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide
CID 8949001
2,2-dimethyl-N-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]propanamide
CID 71943214
1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-piperidin-4-ylpropan-1-one
CID 62211685
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 8950170
3-(2-methoxyphenyl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 9075123

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride (CID 120608334) is 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride is CC1c2ccsc2CCN1C(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride?
The InChIKey is XXHRBXZXHHAZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.ClH/c1-12-14-9-11-21-16(14)8-10-19(12)17(20)7-6-13-4-2-3-5-15(13)18;/h2-5,9,11-12H,6-8,10,18H2,1H3;1H.
What are the key properties of 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride has a molecular weight of 336.89 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120608334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).