methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C20H20ClFN4O2S2 — CID 1295838

IUPACmethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1C(=O)OC
InChIInChI=1S/C20H20ClFN4O2S2/c1-4-13-11(2)30-18(17(13)19(27)28-3)25-20(29)24-12-8-23-26(9-12)10-14-15(21)6-5-7-16(14)22/h5-9H,4,10H2,1-3H3,(H2,24,25,29)
InChIKeyVGXXJFVBOZNWGA-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.25
Rot. Bonds6

About methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 1295838) has the molecular formula C20H20ClFN4O2S2 and a molecular weight of 466.99 g/mol. Its IUPAC name is methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID1295838
Molecular FormulaC20H20ClFN4O2S2
Molecular Weight466.99 g/mol
Exact Mass466.07
IUPAC Namemethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1C(=O)OC
InChIInChI=1S/C20H20ClFN4O2S2/c1-4-13-11(2)30-18(17(13)19(27)28-3)25-20(29)24-12-8-23-26(9-12)10-14-15(21)6-5-7-16(14)22/h5-9H,4,10H2,1-3H3,(H2,24,25,29)
InChIKeyVGXXJFVBOZNWGA-UHFFFAOYSA-N
XLogP5.25
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.25
H-Bond Donors ≤ 52
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-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 1295838) is methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is VGXXJFVBOZNWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S2/c1-4-13-11(2)30-18(17(13)19(27)28-3)25-20(29)24-12-8-23-26(9-12)10-14-15(21)6-5-7-16(14)22/h5-9H,4,10H2,1-3H3,(H2,24,25,29).
What are the key properties of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1295838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).