2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid

C14H12N2O4S2 — CID 2772554

IUPAC2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(-c2ccccc2)nc(SCC(=O)O)n1
InChIInChI=1S/C14H12N2O4S2/c17-12(18)7-21-11-6-10(9-4-2-1-3-5-9)15-14(16-11)22-8-13(19)20/h1-6H,7-8H2,(H,17,18)(H,19,20)
InChIKeyYXRSGGUGXBFALF-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.50
Rot. Bonds7

About 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid

2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid (PubChem CID 2772554) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid
PubChem CID2772554
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Name2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(-c2ccccc2)nc(SCC(=O)O)n1
InChIInChI=1S/C14H12N2O4S2/c17-12(18)7-21-11-6-10(9-4-2-1-3-5-9)15-14(16-11)22-8-13(19)20/h1-6H,7-8H2,(H,17,18)(H,19,20)
InChIKeyYXRSGGUGXBFALF-UHFFFAOYSA-N
XLogP2.50
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-Methylquinazolin-4-yl)sulfanylpropanoic acid
CID 588806
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
(2-Isopropyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 652110
(2-Ethyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 654420
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749
Methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 2035866
Ethyl 2-({2-phenyl-6-[(phenylsulfonyl)methyl]-4-pyrimidinyl}sulfanyl)propanoate
CID 2767412
Ethyl 2-({2-phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinyl}sulfanyl)acetate
CID 2767421
2-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}propanoic acid
CID 3145614
2-((4-(Thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetic acid
CID 777466
2-((2-Phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)thio)acetic acid
CID 698725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid (CID 2772554) is 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid is O=C(O)CSc1cc(-c2ccccc2)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is YXRSGGUGXBFALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c17-12(18)7-21-11-6-10(9-4-2-1-3-5-9)15-14(16-11)22-8-13(19)20/h1-6H,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid?
2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 336.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 2772554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).