(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H24N2OS — CID 56888082

IUPAC(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccs1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)20-18(22)17-11-14-7-4-5-8-15(14)12-21(17)13-16-9-6-10-23-16/h4-10,17H,11-13H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyIEGYWMRQCJQOGL-KRWDZBQOSA-N
MW328.48 g/mol
LogP3.59
Rot. Bonds3

About (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 56888082) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID56888082
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccs1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)20-18(22)17-11-14-7-4-5-8-15(14)12-21(17)13-16-9-6-10-23-16/h4-10,17H,11-13H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyIEGYWMRQCJQOGL-KRWDZBQOSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 56888082) is (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccs1.
What is the InChIKey of (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IEGYWMRQCJQOGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2,3)20-18(22)17-11-14-7-4-5-8-15(14)12-21(17)13-16-9-6-10-23-16/h4-10,17H,11-13H2,1-3H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56888082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).