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

C15H14FNO2S — CID 51556995

IUPAC(3S)-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-/m0/s1
InChIKeyYKQROBDSEURBSE-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds3

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

(3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 51556995) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID51556995
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name(3S)-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-/m0/s1
InChIKeyYKQROBDSEURBSE-AWEZNQCLSA-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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Related Compounds

2-[2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3681718
2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 2793016
(3S)-2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712808
[1-(2-Thienyl)-3,4-dihydroisoquinolin-2(1H)-yl]acetic acid
CID 2771124
(2S)-1-(1-benzothiophen-3-ylmethyl)piperidine-2-carboxylic acid
CID 164635175
(2R)-3-cyclobutyl-2-[(2S,3S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-2-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 20672363
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 57970383
2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid
CID 59959039
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)acetic acid
CID 141122173
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 141263888
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)acetic acid
CID 141263889
2-(2,3-difluorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
CID 163517289

Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 51556995) is (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-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 (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YKQROBDSEURBSE-AWEZNQCLSA-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-/m0/s1.
What are the key properties of (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-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 (3S)-7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 51556995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).