(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone

C21H20ClN2OS+ — CID 7194853

IUPAC(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1ccc(Cl)cc1)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C21H19ClN2OS/c22-16-8-6-15(7-9-16)20(25)19-17-10-11-24(13-18(17)26-21(19)23)12-14-4-2-1-3-5-14/h1-9H,10-13,23H2/p+1
InChIKeyLUEXTQZEWNFRIZ-UHFFFAOYSA-O
MW383.92 g/mol
LogP3.36
Rot. Bonds4

About (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone

(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone (PubChem CID 7194853) has the molecular formula C21H20ClN2OS+ and a molecular weight of 383.92 g/mol. Its IUPAC name is (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone
PubChem CID7194853
Molecular FormulaC21H20ClN2OS+
Molecular Weight383.92 g/mol
Exact Mass383.10
IUPAC Name(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1ccc(Cl)cc1)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C21H19ClN2OS/c22-16-8-6-15(7-9-16)20(25)19-17-10-11-24(13-18(17)26-21(19)23)12-14-4-2-1-3-5-14/h1-9H,10-13,23H2/p+1
InChIKeyLUEXTQZEWNFRIZ-UHFFFAOYSA-O
XLogP3.36
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
CID 18351235
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3456646
1-[2-amino-3-(4-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 178016521
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
CID 6939197
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
(2-amino-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-phenylmethanone
CID 65354949
[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate
CID 10110646
6-ethyl-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095809
N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2211142
11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3479417
(5S)-11-benzyl-5-(2-chlorophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270785
N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide
CID 7565026

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone (CID 7194853) is (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone is Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone?
The InChIKey is LUEXTQZEWNFRIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN2OS/c22-16-8-6-15(7-9-16)20(25)19-17-10-11-24(13-18(17)26-21(19)23)12-14-4-2-1-3-5-14/h1-9H,10-13,23H2/p+1.
What are the key properties of (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone?
(2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone has a molecular weight of 383.92 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-yl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 7194853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).