5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

C18H16ClFN2O3S2 — CID 4161709

IUPAC5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C18H16ClFN2O3S2/c19-13-9-12(20)5-4-11(13)10-27-18-21-14-6-8-26-16(14)17(25)22(18)7-2-1-3-15(23)24/h4-6,8-9H,1-3,7,10H2,(H,23,24)
InChIKeyBRNDPOPKWNFDPZ-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.80
Rot. Bonds8

About 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 4161709) has the molecular formula C18H16ClFN2O3S2 and a molecular weight of 426.92 g/mol. Its IUPAC name is 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID4161709
Molecular FormulaC18H16ClFN2O3S2
Molecular Weight426.92 g/mol
Exact Mass426.03
IUPAC Name5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C18H16ClFN2O3S2/c19-13-9-12(20)5-4-11(13)10-27-18-21-14-6-8-26-16(14)17(25)22(18)7-2-1-3-15(23)24/h4-6,8-9H,1-3,7,10H2,(H,23,24)
InChIKeyBRNDPOPKWNFDPZ-UHFFFAOYSA-N
XLogP4.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 4161709) is 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is O=C(O)CCCCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O.
What is the InChIKey of 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is BRNDPOPKWNFDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3S2/c19-13-9-12(20)5-4-11(13)10-27-18-21-14-6-8-26-16(14)17(25)22(18)7-2-1-3-15(23)24/h4-6,8-9H,1-3,7,10H2,(H,23,24).
What are the key properties of 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 426.92 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 4161709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).