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

C20H20ClFN4O2S2 — CID 5199494

IUPACmethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C20H20ClFN4O2S2/c1-10-8-13(19(27)28-4)18(30-10)24-20(29)23-17-11(2)25-26(12(17)3)9-14-15(21)6-5-7-16(14)22/h5-8H,9H2,1-4H3,(H2,23,24,29)
InChIKeyDQVGELVLXBAVRZ-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.31
Rot. Bonds5

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

methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 5199494) 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]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID5199494
Molecular FormulaC20H20ClFN4O2S2
Molecular Weight466.99 g/mol
Exact Mass466.07
IUPAC Namemethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C20H20ClFN4O2S2/c1-10-8-13(19(27)28-4)18(30-10)24-20(29)23-17-11(2)25-26(12(17)3)9-14-15(21)6-5-7-16(14)22/h5-8H,9H2,1-4H3,(H2,23,24,29)
InChIKeyDQVGELVLXBAVRZ-UHFFFAOYSA-N
XLogP5.31
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.31
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]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 5199494) is methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is DQVGELVLXBAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S2/c1-10-8-13(19(27)28-4)18(30-10)24-20(29)23-17-11(2)25-26(12(17)3)9-14-15(21)6-5-7-16(14)22/h5-8H,9H2,1-4H3,(H2,23,24,29).
What are the key properties of methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 5.31, 5 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]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5199494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).