methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate

C12H13ClFN3O2S2 — CID 88624200

IUPACmethyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate
SMILESCOC(=O)Cc1sc(F)c(N2CCCC(C(N)=S)=N2)c1Cl
InChIInChI=1S/C12H13ClFN3O2S2/c1-19-8(18)5-7-9(13)10(11(14)21-7)17-4-2-3-6(16-17)12(15)20/h2-5H2,1H3,(H2,15,20)
InChIKeyRNQKUVWORKMHOK-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate

methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate (PubChem CID 88624200) has the molecular formula C12H13ClFN3O2S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate
PubChem CID88624200
Molecular FormulaC12H13ClFN3O2S2
Molecular Weight349.84 g/mol
Exact Mass349.01
IUPAC Namemethyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate
SMILESCOC(=O)Cc1sc(F)c(N2CCCC(C(N)=S)=N2)c1Cl
InChIInChI=1S/C12H13ClFN3O2S2/c1-19-8(18)5-7-9(13)10(11(14)21-7)17-4-2-3-6(16-17)12(15)20/h2-5H2,1H3,(H2,15,20)
InChIKeyRNQKUVWORKMHOK-UHFFFAOYSA-N
XLogP2.50
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate?
The IUPAC name of methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate (CID 88624200) is methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate is COC(=O)Cc1sc(F)c(N2CCCC(C(N)=S)=N2)c1Cl.
What is the InChIKey of methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate?
The InChIKey is RNQKUVWORKMHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S2/c1-19-8(18)5-7-9(13)10(11(14)21-7)17-4-2-3-6(16-17)12(15)20/h2-5H2,1H3,(H2,15,20).
What are the key properties of methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate?
methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate has a molecular weight of 349.84 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate is sourced from PubChem (CID 88624200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).