5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid

C22H20N2O3S4 — CID 135487715

IUPAC5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCCSc2nc(-c3ccc(-c4cccs4)s3)cc(=O)[nH]2)s1
InChIInChI=1S/C22H20N2O3S4/c25-20-13-15(16-9-10-18(31-16)17-6-4-12-28-17)23-22(24-20)29-11-3-1-2-5-14-7-8-19(30-14)21(26)27/h4,6-10,12-13H,1-3,5,11H2,(H,26,27)(H,23,24,25)
InChIKeyOLAMEZHDZBVVNZ-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.49
Rot. Bonds10

About 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid

5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid (PubChem CID 135487715) has the molecular formula C22H20N2O3S4 and a molecular weight of 488.68 g/mol. Its IUPAC name is 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
PubChem CID135487715
Molecular FormulaC22H20N2O3S4
Molecular Weight488.68 g/mol
Exact Mass488.04
IUPAC Name5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCCSc2nc(-c3ccc(-c4cccs4)s3)cc(=O)[nH]2)s1
InChIInChI=1S/C22H20N2O3S4/c25-20-13-15(16-9-10-18(31-16)17-6-4-12-28-17)23-22(24-20)29-11-3-1-2-5-14-7-8-19(30-14)21(26)27/h4,6-10,12-13H,1-3,5,11H2,(H,26,27)(H,23,24,25)
InChIKeyOLAMEZHDZBVVNZ-UHFFFAOYSA-N
XLogP6.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid (CID 135487715) is 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCCCSc2nc(-c3ccc(-c4cccs4)s3)cc(=O)[nH]2)s1.
What is the InChIKey of 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
The InChIKey is OLAMEZHDZBVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S4/c25-20-13-15(16-9-10-18(31-16)17-6-4-12-28-17)23-22(24-20)29-11-3-1-2-5-14-7-8-19(30-14)21(26)27/h4,6-10,12-13H,1-3,5,11H2,(H,26,27)(H,23,24,25).
What are the key properties of 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid has a molecular weight of 488.68 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135487715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).