N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide

C16H14F2N2O2S — CID 84586202

IUPACN-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2c(F)ccc(F)c2C1)c1cccs1
InChIInChI=1S/C16H14F2N2O2S/c17-12-3-4-13(18)11-9-20(6-5-10(11)12)15(21)8-19-16(22)14-2-1-7-23-14/h1-4,7H,5-6,8-9H2,(H,19,22)
InChIKeyTZBIAGPADJQQRI-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.34
Rot. Bonds3

About N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 84586202) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID84586202
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC NameN-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2c(F)ccc(F)c2C1)c1cccs1
InChIInChI=1S/C16H14F2N2O2S/c17-12-3-4-13(18)11-9-20(6-5-10(11)12)15(21)8-19-16(22)14-2-1-7-23-14/h1-4,7H,5-6,8-9H2,(H,19,22)
InChIKeyTZBIAGPADJQQRI-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18153023
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 26080655
N-[2-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 17458334
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 43390914
ethyl 4-[2-(thiophene-2-carbonylamino)acetyl]piperazine-1-carboxylate
CID 2622962
5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154744766
N-[2-oxo-2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9037224
N-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 154743258
N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 114679823
N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 9254175
N-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 115775171
N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 9021969

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide (CID 84586202) is N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N1CCc2c(F)ccc(F)c2C1)c1cccs1.
What is the InChIKey of N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is TZBIAGPADJQQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c17-12-3-4-13(18)11-9-20(6-5-10(11)12)15(21)8-19-16(22)14-2-1-7-23-14/h1-4,7H,5-6,8-9H2,(H,19,22).
What are the key properties of N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 84586202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).