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

C25H23FN4O2S2 — CID 3290628

IUPACmethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C25H23FN4O2S2/c1-15-22(16(2)30(29-15)14-17-9-11-19(26)12-10-17)27-25(33)28-23-20(24(31)32-3)13-21(34-23)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H2,27,28,33)
InChIKeyYGNJZFCHDGAACE-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.01
Rot. Bonds6

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

methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 3290628) has the molecular formula C25H23FN4O2S2 and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID3290628
Molecular FormulaC25H23FN4O2S2
Molecular Weight494.62 g/mol
Exact Mass494.12
IUPAC Namemethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C25H23FN4O2S2/c1-15-22(16(2)30(29-15)14-17-9-11-19(26)12-10-17)27-25(33)28-23-20(24(31)32-3)13-21(34-23)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H2,27,28,33)
InChIKeyYGNJZFCHDGAACE-UHFFFAOYSA-N
XLogP6.01
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.01
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 3290628) is methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is YGNJZFCHDGAACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S2/c1-15-22(16(2)30(29-15)14-17-9-11-19(26)12-10-17)27-25(33)28-23-20(24(31)32-3)13-21(34-23)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H2,27,28,33).
What are the key properties of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3290628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).