4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid

C17H19NO3S — CID 122034712

IUPAC4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)cc1)C1OCCc2sccc21
InChIInChI=1S/C17H19NO3S/c1-11(16-14-7-9-22-15(14)6-8-21-16)18-10-12-2-4-13(5-3-12)17(19)20/h2-5,7,9,11,16,18H,6,8,10H2,1H3,(H,19,20)
InChIKeyMVCQAPMBERJTEH-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.24
Rot. Bonds5

About 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid

4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid (PubChem CID 122034712) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid
PubChem CID122034712
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)cc1)C1OCCc2sccc21
InChIInChI=1S/C17H19NO3S/c1-11(16-14-7-9-22-15(14)6-8-21-16)18-10-12-2-4-13(5-3-12)17(19)20/h2-5,7,9,11,16,18H,6,8,10H2,1H3,(H,19,20)
InChIKeyMVCQAPMBERJTEH-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid with MolForge

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Related Compounds

(2R)-2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]propanoic acid
CID 124710618
3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid
CID 122015221
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015232
1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-2-methylpropan-1-amine
CID 138602793
methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate
CID 146141879
acetic acid;4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran
CID 21423152
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethyl]-3-(methylsulfanylmethyl)pyridine-2-carboxamide
CID 146088238
4-[[[cyclopropyl(thiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 122030123
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid (CID 122034712) is 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid is CC(NCc1ccc(C(=O)O)cc1)C1OCCc2sccc21.
What is the InChIKey of 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid?
The InChIKey is MVCQAPMBERJTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(16-14-7-9-22-15(14)6-8-21-16)18-10-12-2-4-13(5-3-12)17(19)20/h2-5,7,9,11,16,18H,6,8,10H2,1H3,(H,19,20).
What are the key properties of 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid?
4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122034712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).