(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H14FNO2S — CID 51556997

IUPAC(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccc(F)cc2CN1Cc1cccs1
InChIInChI=1S/C15H14FNO2S/c16-12-4-3-10-7-14(15(18)19)17(8-11(10)6-12)9-13-2-1-5-20-13/h1-6,14H,7-9H2,(H,18,19)/t14-/m1/s1
InChIKeyYKQROBDSEURBSE-CQSZACIVSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds3

About (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 51556997) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID51556997
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccc(F)cc2CN1Cc1cccs1
InChIInChI=1S/C15H14FNO2S/c16-12-4-3-10-7-14(15(18)19)17(8-11(10)6-12)9-13-2-1-5-20-13/h1-6,14H,7-9H2,(H,18,19)/t14-/m1/s1
InChIKeyYKQROBDSEURBSE-CQSZACIVSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 51556997) is (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccc(F)cc2CN1Cc1cccs1.
What is the InChIKey of (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YKQROBDSEURBSE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-12-4-3-10-7-14(15(18)19)17(8-11(10)6-12)9-13-2-1-5-20-13/h1-6,14H,7-9H2,(H,18,19)/t14-/m1/s1.
What are the key properties of (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 51556997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).