5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C18H17N3O2S — CID 70753262

IUPAC5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2nc[nH]c2CCN1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H17N3O2S/c22-18(23)17-16-14(19-11-20-16)8-9-21(17)10-13-6-7-15(24-13)12-4-2-1-3-5-12/h1-7,11,17H,8-10H2,(H,19,20)(H,22,23)
InChIKeyUYBSMCNLSMFSQS-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.32
Rot. Bonds4

About 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 70753262) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID70753262
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2nc[nH]c2CCN1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H17N3O2S/c22-18(23)17-16-14(19-11-20-16)8-9-21(17)10-13-6-7-15(24-13)12-4-2-1-3-5-12/h1-7,11,17H,8-10H2,(H,19,20)(H,22,23)
InChIKeyUYBSMCNLSMFSQS-UHFFFAOYSA-N
XLogP3.32
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 70753262) is 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is O=C(O)C1c2nc[nH]c2CCN1Cc1ccc(-c2ccccc2)s1.
What is the InChIKey of 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is UYBSMCNLSMFSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-18(23)17-16-14(19-11-20-16)8-9-21(17)10-13-6-7-15(24-13)12-4-2-1-3-5-12/h1-7,11,17H,8-10H2,(H,19,20)(H,22,23).
What are the key properties of 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-phenylthiophen-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 70753262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).