5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

C12H13ClN2OS — CID 10199265

IUPAC5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1c2ccsc2CCC1Cc1cnc[nH]1
InChIInChI=1S/C12H12N2OS.ClH/c15-12-8(5-9-6-13-7-14-9)1-2-11-10(12)3-4-16-11;/h3-4,6-8H,1-2,5H2,(H,13,14);1H
InChIKeyUOJVCDYLZJITNV-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.88
Rot. Bonds2

About 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 10199265) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID10199265
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1c2ccsc2CCC1Cc1cnc[nH]1
InChIInChI=1S/C12H12N2OS.ClH/c15-12-8(5-9-6-13-7-14-9)1-2-11-10(12)3-4-16-11;/h3-4,6-8H,1-2,5H2,(H,13,14);1H
InChIKeyUOJVCDYLZJITNV-UHFFFAOYSA-N
XLogP2.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 118714801
5-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)-1H-imidazole;hydrochloride
CID 162333788
5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole
CID 23549521
5-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazole
CID 58681399
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
5-[3-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]pyrimidine
CID 59435380
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide
CID 10517928
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
5-[(Z)-3-amino-2-(ethylideneamino)prop-2-enyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 142833263
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 10199265) is 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.O=C1c2ccsc2CCC1Cc1cnc[nH]1.
What is the InChIKey of 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is UOJVCDYLZJITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.ClH/c15-12-8(5-9-6-13-7-14-9)1-2-11-10(12)3-4-16-11;/h3-4,6-8H,1-2,5H2,(H,13,14);1H.
What are the key properties of 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 268.77 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 10199265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).