2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid

C15H9FN4O2S2 — CID 43811775

IUPAC2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc2c3c(-c4ccc(F)cc4)csc3ncn12
InChIInChI=1S/C15H9FN4O2S2/c16-9-3-1-8(2-4-9)10-5-23-14-12(10)13-18-19-15(20(13)7-17-14)24-6-11(21)22/h1-5,7H,6H2,(H,21,22)
InChIKeyDFBYWSCWUSHIBV-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.32
Rot. Bonds4

About 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid

2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid (PubChem CID 43811775) has the molecular formula C15H9FN4O2S2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid
PubChem CID43811775
Molecular FormulaC15H9FN4O2S2
Molecular Weight360.40 g/mol
Exact Mass360.02
IUPAC Name2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc2c3c(-c4ccc(F)cc4)csc3ncn12
InChIInChI=1S/C15H9FN4O2S2/c16-9-3-1-8(2-4-9)10-5-23-14-12(10)13-18-19-15(20(13)7-17-14)24-6-11(21)22/h1-5,7H,6H2,(H,21,22)
InChIKeyDFBYWSCWUSHIBV-UHFFFAOYSA-N
XLogP3.32
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid (CID 43811775) is 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc2c3c(-c4ccc(F)cc4)csc3ncn12.
What is the InChIKey of 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid?
The InChIKey is DFBYWSCWUSHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4O2S2/c16-9-3-1-8(2-4-9)10-5-23-14-12(10)13-18-19-15(20(13)7-17-14)24-6-11(21)22/h1-5,7H,6H2,(H,21,22).
What are the key properties of 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid?
2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid has a molecular weight of 360.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-(4-fluorophenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43811775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).