S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate

C34H22ClN5O2S2 — CID 166631280

IUPACS-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SC(=O)c3csc4ccc(Cl)cc34)nc2n1
InChIInChI=1S/C34H22ClN5O2S2/c1-20-16-31(40-33(36-20)38-34(39-40)44-32(42)28-19-43-30-15-11-25(35)18-27(28)30)37-26-12-9-23(10-13-26)29(41)14-7-21-6-8-22-4-2-3-5-24(22)17-21/h2-19,37H,1H3/b14-7+
InChIKeyNPFNHANWZYKQLQ-VGOFMYFVSA-N
MW632.17 g/mol
LogP9.03
Rot. Bonds7

About S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate

S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate (PubChem CID 166631280) has the molecular formula C34H22ClN5O2S2 and a molecular weight of 632.17 g/mol. Its IUPAC name is S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate.

Molecular Properties

Compound NameS-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate
PubChem CID166631280
Molecular FormulaC34H22ClN5O2S2
Molecular Weight632.17 g/mol
Exact Mass631.09
IUPAC NameS-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SC(=O)c3csc4ccc(Cl)cc34)nc2n1
InChIInChI=1S/C34H22ClN5O2S2/c1-20-16-31(40-33(36-20)38-34(39-40)44-32(42)28-19-43-30-15-11-25(35)18-27(28)30)37-26-12-9-23(10-13-26)29(41)14-7-21-6-8-22-4-2-3-5-24(22)17-21/h2-19,37H,1H3/b14-7+
InChIKeyNPFNHANWZYKQLQ-VGOFMYFVSA-N
XLogP9.03
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.17
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate?
The IUPAC name of S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate (CID 166631280) is S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate.
What is the SMILES notation for S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate?
The canonical SMILES for S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SC(=O)c3csc4ccc(Cl)cc34)nc2n1.
What is the InChIKey of S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate?
The InChIKey is NPFNHANWZYKQLQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C34H22ClN5O2S2/c1-20-16-31(40-33(36-20)38-34(39-40)44-32(42)28-19-43-30-15-11-25(35)18-27(28)30)37-26-12-9-23(10-13-26)29(41)14-7-21-6-8-22-4-2-3-5-24(22)17-21/h2-19,37H,1H3/b14-7+.
What are the key properties of S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate?
S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate has a molecular weight of 632.17 g/mol, XLogP of 9.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-methyl-7-[4-[(E)-3-naphthalen-2-ylprop-2-enoyl]anilino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] 5-chloro-1-benzothiophene-3-carbothioate is sourced from PubChem (CID 166631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).