(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

C15H13N3O2S — CID 95881111

IUPAC(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)[C@@H]1NCCc2[nH]c(-c3csc4ccccc34)nc21
InChIInChI=1S/C15H13N3O2S/c19-15(20)13-12-10(5-6-16-13)17-14(18-12)9-7-21-11-4-2-1-3-8(9)11/h1-4,7,13,16H,5-6H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyACDXKCQKXZDQRJ-CYBMUJFWSA-N
MW299.35 g/mol
LogP2.56
Rot. Bonds2

About (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 95881111) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID95881111
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC Name(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)[C@@H]1NCCc2[nH]c(-c3csc4ccccc34)nc21
InChIInChI=1S/C15H13N3O2S/c19-15(20)13-12-10(5-6-16-13)17-14(18-12)9-7-21-11-4-2-1-3-8(9)11/h1-4,7,13,16H,5-6H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyACDXKCQKXZDQRJ-CYBMUJFWSA-N
XLogP2.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid (CID 95881111) is (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid is O=C(O)[C@@H]1NCCc2[nH]c(-c3csc4ccccc34)nc21.
What is the InChIKey of (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is ACDXKCQKXZDQRJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)13-12-10(5-6-16-13)17-14(18-12)9-7-21-11-4-2-1-3-8(9)11/h1-4,7,13,16H,5-6H2,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid?
(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 95881111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).