5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid

C22H16N2O3S2 — CID 70811051

IUPAC5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cc(-c4scc5c4CCCO5)ccn3)c2)s1
InChIInChI=1S/C22H16N2O3S2/c25-22(26)20-4-3-19(29-20)13-5-7-23-16(10-13)17-11-14(6-8-24-17)21-15-2-1-9-27-18(15)12-28-21/h3-8,10-12H,1-2,9H2,(H,25,26)
InChIKeySTQPTQYDOWZLLS-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.62
Rot. Bonds4

About 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid

5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 70811051) has the molecular formula C22H16N2O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
PubChem CID70811051
Molecular FormulaC22H16N2O3S2
Molecular Weight420.52 g/mol
Exact Mass420.06
IUPAC Name5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cc(-c4scc5c4CCCO5)ccn3)c2)s1
InChIInChI=1S/C22H16N2O3S2/c25-22(26)20-4-3-19(29-20)13-5-7-23-16(10-13)17-11-14(6-8-24-17)21-15-2-1-9-27-18(15)12-28-21/h3-8,10-12H,1-2,9H2,(H,25,26)
InChIKeySTQPTQYDOWZLLS-UHFFFAOYSA-N
XLogP5.62
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(2-(4-(1-(thiophen-2-ylmethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 10204866
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423810
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423829
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetic acid
CID 139560387
5,5'-Bis(3,4-(ethylenedioxy)thien-2-yl)2,2'-bipyridine
CID 18352143
5-[2-[4-(5-Carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
CID 66985720
2-(2-{4-[6-fluoro-1-(2-thiophen-3-yl-ethyl)-1H-indol-3-yl]-piperidin-1-yl}-ethoxy)-benzoic acid
CID 10185005
2-{2-[4-(6-fluoro-1-thiophen-3-ylmethyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic Acid
CID 17964303
2-{2-[4-(6-fluoro-1-thiophen-2-ylmethyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic Acid
CID 17964365
2-[2-[[3-(Trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
CID 67185593

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid (CID 70811051) is 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccnc(-c3cc(-c4scc5c4CCCO5)ccn3)c2)s1.
What is the InChIKey of 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is STQPTQYDOWZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S2/c25-22(26)20-4-3-19(29-20)13-5-7-23-16(10-13)17-11-14(6-8-24-17)21-15-2-1-9-27-18(15)12-28-21/h3-8,10-12H,1-2,9H2,(H,25,26).
What are the key properties of 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 420.52 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3,4-dihydro-2H-thieno[3,4-b]pyran-5-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70811051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).