5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid

C14H13ClN2O2S — CID 114919582

IUPAC5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NC2CCCc3sccc32)ncc1Cl
InChIInChI=1S/C14H13ClN2O2S/c15-10-7-16-13(6-9(10)14(18)19)17-11-2-1-3-12-8(11)4-5-20-12/h4-7,11H,1-3H2,(H,16,17)(H,18,19)
InChIKeyABKJTWMOPUTOQQ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.98
Rot. Bonds3

About 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid

5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid (PubChem CID 114919582) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid
PubChem CID114919582
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NC2CCCc3sccc32)ncc1Cl
InChIInChI=1S/C14H13ClN2O2S/c15-10-7-16-13(6-9(10)14(18)19)17-11-2-1-3-12-8(11)4-5-20-12/h4-7,11H,1-3H2,(H,16,17)(H,18,19)
InChIKeyABKJTWMOPUTOQQ-UHFFFAOYSA-N
XLogP3.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 114923356
6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid
CID 66449925
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
CID 62841761
5-chloro-2-[(2-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114919638
5-chloro-2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 114919257
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80825322
5-chloro-2-[(3-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114920054
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122390
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80919316
2-ethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-1H-pyrimidin-6-one
CID 136975495
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid (CID 114919582) is 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid is O=C(O)c1cc(NC2CCCc3sccc32)ncc1Cl.
What is the InChIKey of 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid?
The InChIKey is ABKJTWMOPUTOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-10-7-16-13(6-9(10)14(18)19)17-11-2-1-3-12-8(11)4-5-20-12/h4-7,11H,1-3H2,(H,16,17)(H,18,19).
What are the key properties of 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid?
5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid has a molecular weight of 308.79 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 114919582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).