2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

C16H13F3N2O3S — CID 18768443

IUPAC2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2ccc(F)c(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C16H13F3N2O3S/c17-10-5-4-8(13(18)14(10)19)7-25-16-20-15(24)9-2-1-3-11(9)21(16)6-12(22)23/h4-5H,1-3,6-7H2,(H,22,23)
InChIKeyBBLFVKZSRWGSLW-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 18768443) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID18768443
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2ccc(F)c(F)c2F)nc(=O)c2c1CCC2
InChIInChI=1S/C16H13F3N2O3S/c17-10-5-4-8(13(18)14(10)19)7-25-16-20-15(24)9-2-1-3-11(9)21(16)6-12(22)23/h4-5H,1-3,6-7H2,(H,22,23)
InChIKeyBBLFVKZSRWGSLW-UHFFFAOYSA-N
XLogP2.53
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 18768443) is 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(SCc2ccc(F)c(F)c2F)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is BBLFVKZSRWGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c17-10-5-4-8(13(18)14(10)19)7-25-16-20-15(24)9-2-1-3-11(9)21(16)6-12(22)23/h4-5H,1-3,6-7H2,(H,22,23).
What are the key properties of 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 370.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 18768443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).