N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide

C21H28N2OS — CID 18577830

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N2OS/c1-21(2,3)13-20(24)22-14-18(19-9-6-12-25-19)23-11-10-16-7-4-5-8-17(16)15-23/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,22,24)
InChIKeyKZJPSIHMQTVJHS-UHFFFAOYSA-N
MW356.54 g/mol
LogP4.40
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide (PubChem CID 18577830) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
PubChem CID18577830
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N2OS/c1-21(2,3)13-20(24)22-14-18(19-9-6-12-25-19)23-11-10-16-7-4-5-8-17(16)15-23/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,22,24)
InChIKeyKZJPSIHMQTVJHS-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide (CID 18577830) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC(c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide?
The InChIKey is KZJPSIHMQTVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-21(2,3)13-20(24)22-14-18(19-9-6-12-25-19)23-11-10-16-7-4-5-8-17(16)15-23/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide has a molecular weight of 356.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18577830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).