4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide

C16H15FN2O2S — CID 120884122

IUPAC4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)Nc2ccc3c(c2F)CCNC3)c1
InChIInChI=1S/C16H15FN2O2S/c1-9(20)11-6-14(22-8-11)16(21)19-13-3-2-10-7-18-5-4-12(10)15(13)17/h2-3,6,8,18H,4-5,7H2,1H3,(H,19,21)
InChIKeyVDEJEGROEKNIER-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.99
Rot. Bonds3

About 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide

4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide (PubChem CID 120884122) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
PubChem CID120884122
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)Nc2ccc3c(c2F)CCNC3)c1
InChIInChI=1S/C16H15FN2O2S/c1-9(20)11-6-14(22-8-11)16(21)19-13-3-2-10-7-18-5-4-12(10)15(13)17/h2-3,6,8,18H,4-5,7H2,1H3,(H,19,21)
InChIKeyVDEJEGROEKNIER-UHFFFAOYSA-N
XLogP2.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 120883390
5-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methylthiophene-2-carboxamide;hydrochloride
CID 120883819
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylsulfanylthiophene-2-carboxamide
CID 120883730
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 120883212
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylcyclopropane-1-carboxamide
CID 120881068
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylcyclopentane-1-carboxamide
CID 120881270
2-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120884051
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methoxy-5-methylthiophene-2-carboxamide;hydrochloride
CID 120881581

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
The IUPAC name of 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide (CID 120884122) is 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide is CC(=O)c1csc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.
What is the InChIKey of 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
The InChIKey is VDEJEGROEKNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-9(20)11-6-14(22-8-11)16(21)19-13-3-2-10-7-18-5-4-12(10)15(13)17/h2-3,6,8,18H,4-5,7H2,1H3,(H,19,21).
What are the key properties of 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 120884122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).