6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid

C19H20N2O3S — CID 120552827

IUPAC6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCCCC2/C=C/c2cccs2)n1
InChIInChI=1S/C19H20N2O3S/c22-18(16-8-4-9-17(20-16)19(23)24)21-12-3-1-2-6-14(21)10-11-15-7-5-13-25-15/h4-5,7-11,13-14H,1-3,6,12H2,(H,23,24)/b11-10+
InChIKeyYGFSGLSFZJIVAW-ZHACJKMWSA-N
MW356.45 g/mol
LogP3.94
Rot. Bonds4

About 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid

6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 120552827) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID120552827
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCCCC2/C=C/c2cccs2)n1
InChIInChI=1S/C19H20N2O3S/c22-18(16-8-4-9-17(20-16)19(23)24)21-12-3-1-2-6-14(21)10-11-15-7-5-13-25-15/h4-5,7-11,13-14H,1-3,6,12H2,(H,23,24)/b11-10+
InChIKeyYGFSGLSFZJIVAW-ZHACJKMWSA-N
XLogP3.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid
CID 10766865
6-(2-Methyl-1,3-thiazol-4-yl)pyridine-2-carboxylic acid
CID 44307561
4-(Thiophen-2-ylmethylamino)pyridine-2,6-dicarboxylic acid
CID 137636305
6-Thien-2-ylpyridine-2-carboxylic acid
CID 4739101
6-(Thiophen-2-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558368
6-(2-Thiophen-2-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558403
6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride
CID 45264733
6-((Thiazol-2-ylmethyl)carbamoyl)picolinic acid
CID 55134432
Thiophen-2-ylmethyl 6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylate
CID 71988272
5-[Benzyl(thiophene-2-carbonyl)amino]-6-(phosphonomethyl)pyridine-2-carboxylic acid
CID 171345831
4-[2-oxo-2-(piperidin-1-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 119026560
6-({Methyl[2-(4-methyl-1,3-thiazol-5-YL)ethyl]amino}methyl)pyridine-2-carboxylic acid
CID 122569179

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid (CID 120552827) is 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N2CCCCCC2/C=C/c2cccs2)n1.
What is the InChIKey of 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is YGFSGLSFZJIVAW-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18(16-8-4-9-17(20-16)19(23)24)21-12-3-1-2-6-14(21)10-11-15-7-5-13-25-15/h4-5,7-11,13-14H,1-3,6,12H2,(H,23,24)/b11-10+.
What are the key properties of 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid?
6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 120552827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).