2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H14BrN5O2S2 — CID 138538633

IUPAC2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cc(-c2sc(-n3c(Br)nnc3SCC(=O)O)c3c2CCC3)cn1
InChIInChI=1S/C15H14BrN5O2S2/c1-20-6-8(5-17-20)12-9-3-2-4-10(9)13(25-12)21-14(16)18-19-15(21)24-7-11(22)23/h5-6H,2-4,7H2,1H3,(H,22,23)
InChIKeyJKZSTOBJNQWBET-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.16
Rot. Bonds5

About 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 138538633) has the molecular formula C15H14BrN5O2S2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID138538633
Molecular FormulaC15H14BrN5O2S2
Molecular Weight440.35 g/mol
Exact Mass438.98
IUPAC Name2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1cc(-c2sc(-n3c(Br)nnc3SCC(=O)O)c3c2CCC3)cn1
InChIInChI=1S/C15H14BrN5O2S2/c1-20-6-8(5-17-20)12-9-3-2-4-10(9)13(25-12)21-14(16)18-19-15(21)24-7-11(22)23/h5-6H,2-4,7H2,1H3,(H,22,23)
InChIKeyJKZSTOBJNQWBET-UHFFFAOYSA-N
XLogP3.16
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 138538633) is 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1cc(-c2sc(-n3c(Br)nnc3SCC(=O)O)c3c2CCC3)cn1.
What is the InChIKey of 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JKZSTOBJNQWBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O2S2/c1-20-6-8(5-17-20)12-9-3-2-4-10(9)13(25-12)21-14(16)18-19-15(21)24-7-11(22)23/h5-6H,2-4,7H2,1H3,(H,22,23).
What are the key properties of 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 440.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 138538633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).