(3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H18N2OS — CID 47091319

IUPAC(3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCc1cccs1
InChIInChI=1S/C16H18N2OS/c17-16(19)15-10-12-4-1-2-5-13(12)11-18(15)8-7-14-6-3-9-20-14/h1-6,9,15H,7-8,10-11H2,(H2,17,19)/t15-/m0/s1
InChIKeyUCUQCKSOZVYTJW-HNNXBMFYSA-N
MW286.40 g/mol
LogP2.20
Rot. Bonds4

About (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 47091319) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID47091319
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCc1cccs1
InChIInChI=1S/C16H18N2OS/c17-16(19)15-10-12-4-1-2-5-13(12)11-18(15)8-7-14-6-3-9-20-14/h1-6,9,15H,7-8,10-11H2,(H2,17,19)/t15-/m0/s1
InChIKeyUCUQCKSOZVYTJW-HNNXBMFYSA-N
XLogP2.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 47091319) is (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CCc1cccs1.
What is the InChIKey of (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UCUQCKSOZVYTJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2OS/c17-16(19)15-10-12-4-1-2-5-13(12)11-18(15)8-7-14-6-3-9-20-14/h1-6,9,15H,7-8,10-11H2,(H2,17,19)/t15-/m0/s1.
What are the key properties of (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47091319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).