2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C22H22ClN5S — CID 6602562

IUPAC2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.c1ccc(Cn2nnnc2C(c2cccs2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H21N5S.ClH/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26;/h1-11,14,21H,12-13,15-16H2;1H
InChIKeyXAAMSZBEHLPMPA-UHFFFAOYSA-N
MW423.97 g/mol
LogP4.35
Rot. Bonds5

About 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 6602562) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID6602562
Molecular FormulaC22H22ClN5S
Molecular Weight423.97 g/mol
Exact Mass423.13
IUPAC Name2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.c1ccc(Cn2nnnc2C(c2cccs2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H21N5S.ClH/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26;/h1-11,14,21H,12-13,15-16H2;1H
InChIKeyXAAMSZBEHLPMPA-UHFFFAOYSA-N
XLogP4.35
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 6602562) is 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.c1ccc(Cn2nnnc2C(c2cccs2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is XAAMSZBEHLPMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S.ClH/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26;/h1-11,14,21H,12-13,15-16H2;1H.
What are the key properties of 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 6602562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).