2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C20H26N5S+ — CID 6985683

IUPAC2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N5S/c1-4-20(2,3)25-19(21-22-23-25)18(17-10-7-13-26-17)24-12-11-15-8-5-6-9-16(15)14-24/h5-10,13,18H,4,11-12,14H2,1-3H3/p+1/t18-/m1/s1
InChIKeyXCDFDLDBOIGWIS-GOSISDBHSA-O
MW368.53 g/mol
LogP2.61
Rot. Bonds5

About 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6985683) has the molecular formula C20H26N5S+ and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6985683
Molecular FormulaC20H26N5S+
Molecular Weight368.53 g/mol
Exact Mass368.19
IUPAC Name2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N5S/c1-4-20(2,3)25-19(21-22-23-25)18(17-10-7-13-26-17)24-12-11-15-8-5-6-9-16(15)14-24/h5-10,13,18H,4,11-12,14H2,1-3H3/p+1/t18-/m1/s1
InChIKeyXCDFDLDBOIGWIS-GOSISDBHSA-O
XLogP2.61
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6985683) is 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is CCC(C)(C)n1nnnc1[C@@H](c1cccs1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is XCDFDLDBOIGWIS-GOSISDBHSA-O. The full InChI is InChI=1S/C20H25N5S/c1-4-20(2,3)25-19(21-22-23-25)18(17-10-7-13-26-17)24-12-11-15-8-5-6-9-16(15)14-24/h5-10,13,18H,4,11-12,14H2,1-3H3/p+1/t18-/m1/s1.
What are the key properties of 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 368.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6985683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).