4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid

C16H17NO2S — CID 54052517

IUPAC4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2sccc2C(CCc2ccccc2)N1
InChIInChI=1S/C16H17NO2S/c18-16(19)14-10-15-12(8-9-20-15)13(17-14)7-6-11-4-2-1-3-5-11/h1-5,8-9,13-14,17H,6-7,10H2,(H,18,19)
InChIKeyLTXJBJWIJHNUER-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.02
Rot. Bonds4

About 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid

4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid (PubChem CID 54052517) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid
PubChem CID54052517
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2sccc2C(CCc2ccccc2)N1
InChIInChI=1S/C16H17NO2S/c18-16(19)14-10-15-12(8-9-20-15)13(17-14)7-6-11-4-2-1-3-5-11/h1-5,8-9,13-14,17H,6-7,10H2,(H,18,19)
InChIKeyLTXJBJWIJHNUER-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 7040445
3-ethyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970505
3-(2-phenylethoxy)thiophene-2-carboxylic acid
CID 55203100
5-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxylic acid
CID 112574782
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884600
(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884714
3-(2-phenylethyl)thiophene-2-carboxylic acid
CID 12703606
(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
CID 71141385
(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884712

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid (CID 54052517) is 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2sccc2C(CCc2ccccc2)N1.
What is the InChIKey of 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid?
The InChIKey is LTXJBJWIJHNUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)14-10-15-12(8-9-20-15)13(17-14)7-6-11-4-2-1-3-5-11/h1-5,8-9,13-14,17H,6-7,10H2,(H,18,19).
What are the key properties of 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid?
4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 54052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).