tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H28N2O2S — CID 114080102

IUPACtert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1SCCC1Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H28N2O2S/c1-13-16(9-11-24-13)20-17-7-5-6-14-8-10-21(12-15(14)17)18(22)23-19(2,3)4/h5-7,13,16,20H,8-12H2,1-4H3
InChIKeyHZCJYTAOBXWBAE-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114080102) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114080102
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Nametert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1SCCC1Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H28N2O2S/c1-13-16(9-11-24-13)20-17-7-5-6-14-8-10-21(12-15(14)17)18(22)23-19(2,3)4/h5-7,13,16,20H,8-12H2,1-4H3
InChIKeyHZCJYTAOBXWBAE-UHFFFAOYSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114080102) is tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1SCCC1Nc1cccc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HZCJYTAOBXWBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-13-16(9-11-24-13)20-17-7-5-6-14-8-10-21(12-15(14)17)18(22)23-19(2,3)4/h5-7,13,16,20H,8-12H2,1-4H3.
What are the key properties of tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.51 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(2-methylthiolan-3-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).