5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid

C16H9N3O3S2 — CID 134433819

IUPAC5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid
SMILESN#Cc1c(-c2cccc(-c3ccc(C(=O)O)s3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H9N3O3S2/c17-7-10-13(18-16(23)19-14(10)20)9-3-1-2-8(6-9)11-4-5-12(24-11)15(21)22/h1-6H,(H,21,22)(H2,18,19,20,23)
InChIKeyGMMSSMQEXMENGF-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.40
Rot. Bonds3

About 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid

5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 134433819) has the molecular formula C16H9N3O3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID134433819
Molecular FormulaC16H9N3O3S2
Molecular Weight355.40 g/mol
Exact Mass355.01
IUPAC Name5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid
SMILESN#Cc1c(-c2cccc(-c3ccc(C(=O)O)s3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H9N3O3S2/c17-7-10-13(18-16(23)19-14(10)20)9-3-1-2-8(6-9)11-4-5-12(24-11)15(21)22/h1-6H,(H,21,22)(H2,18,19,20,23)
InChIKeyGMMSSMQEXMENGF-UHFFFAOYSA-N
XLogP3.40
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142908
2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
CID 162675726
3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433660
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
3-[(5-Cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823462
3-[(5-Cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823463
3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 87785924
3-[5-[(5-Oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 87785925
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912954
2-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433718
3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid
CID 134433775
4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433776

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid (CID 134433819) is 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid is N#Cc1c(-c2cccc(-c3ccc(C(=O)O)s3)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is GMMSSMQEXMENGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3S2/c17-7-10-13(18-16(23)19-14(10)20)9-3-1-2-8(6-9)11-4-5-12(24-11)15(21)22/h1-6H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid?
5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 134433819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).