N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H19FN2OS — CID 18552358

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)N1CCc2ccccc2C1
InChIInChI=1S/C19H19FN2OS/c20-15-5-6-18-16(11-15)17(8-10-24-18)21-19(23)22-9-7-13-3-1-2-4-14(13)12-22/h1-6,11,17H,7-10,12H2,(H,21,23)
InChIKeyMTFSIQFNKQUEQA-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.13
Rot. Bonds1

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 18552358) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID18552358
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)N1CCc2ccccc2C1
InChIInChI=1S/C19H19FN2OS/c20-15-5-6-18-16(11-15)17(8-10-24-18)21-19(23)22-9-7-13-3-1-2-4-14(13)12-22/h1-6,11,17H,7-10,12H2,(H,21,23)
InChIKeyMTFSIQFNKQUEQA-UHFFFAOYSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 18552358) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCSc2ccc(F)cc21)N1CCc2ccccc2C1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MTFSIQFNKQUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS/c20-15-5-6-18-16(11-15)17(8-10-24-18)21-19(23)22-9-7-13-3-1-2-4-14(13)12-22/h1-6,11,17H,7-10,12H2,(H,21,23).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 18552358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).