6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H17FN2O3S2 — CID 136534921

IUPAC6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)s1
InChIInChI=1S/C16H17FN2O3S2/c1-24(21,22)15-5-4-14(23-15)9-18-16(20)19-7-6-11-8-13(17)3-2-12(11)10-19/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyLWCGMBDHHONUQC-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.56
Rot. Bonds3

About 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 136534921) has the molecular formula C16H17FN2O3S2 and a molecular weight of 368.46 g/mol. Its IUPAC name is 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID136534921
Molecular FormulaC16H17FN2O3S2
Molecular Weight368.46 g/mol
Exact Mass368.07
IUPAC Name6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)s1
InChIInChI=1S/C16H17FN2O3S2/c1-24(21,22)15-5-4-14(23-15)9-18-16(20)19-7-6-11-8-13(17)3-2-12(11)10-19/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyLWCGMBDHHONUQC-UHFFFAOYSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
N-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 49262790
ethyl 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methylcarbamoyl]piperidine-4-carboxylate
CID 24574536
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-3-fluorobenzamide
CID 18140594
4-(2-chlorophenyl)-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]piperazine-1-carboxamide
CID 25348811
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162376952
N-[(5-methylsulfonylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 138001558
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 136534921) is 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)s1.
What is the InChIKey of 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LWCGMBDHHONUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S2/c1-24(21,22)15-5-4-14(23-15)9-18-16(20)19-7-6-11-8-13(17)3-2-12(11)10-19/h2-5,8H,6-7,9-10H2,1H3,(H,18,20).
What are the key properties of 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(5-methylsulfonylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 136534921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).