2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid

C20H15N3O3S — CID 176980371

IUPAC2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid
SMILESN#Cc1c(SCc2cccc(CC(=O)O)c2)nc(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C20H15N3O3S/c21-11-16-18(15-7-2-1-3-8-15)22-20(26)23-19(16)27-12-14-6-4-5-13(9-14)10-17(24)25/h1-9H,10,12H2,(H,24,25)(H,22,23,26)
InChIKeyUHBZRUIVXLRMGD-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.23
Rot. Bonds6

About 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid

2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 176980371) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID176980371
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid
SMILESN#Cc1c(SCc2cccc(CC(=O)O)c2)nc(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C20H15N3O3S/c21-11-16-18(15-7-2-1-3-8-15)22-20(26)23-19(16)27-12-14-6-4-5-13(9-14)10-17(24)25/h1-9H,10,12H2,(H,24,25)(H,22,23,26)
InChIKeyUHBZRUIVXLRMGD-UHFFFAOYSA-N
XLogP3.23
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-oxo-6-pyridin-4-yl-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980340
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980533
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968
6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
CID 13352866
2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4623496
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-[3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]phenyl]acetic acid
CID 168551369
2-[3-[[5-cyano-4-[4-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)carbamoyl]phenyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]oxymethyl]phenyl]acetic acid
CID 145023549

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid (CID 176980371) is 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid is N#Cc1c(SCc2cccc(CC(=O)O)c2)nc(=O)[nH]c1-c1ccccc1.
What is the InChIKey of 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is UHBZRUIVXLRMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c21-11-16-18(15-7-2-1-3-8-15)22-20(26)23-19(16)27-12-14-6-4-5-13(9-14)10-17(24)25/h1-9H,10,12H2,(H,24,25)(H,22,23,26).
What are the key properties of 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid?
2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 377.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 176980371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).