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

C26H25FN4O2S2 — CID 3295522

IUPACethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C26H25FN4O2S2/c1-4-33-25(32)21-14-22(19-8-6-5-7-9-19)35-24(21)29-26(34)28-23-16(2)30-31(17(23)3)15-18-10-12-20(27)13-11-18/h5-14H,4,15H2,1-3H3,(H2,28,29,34)
InChIKeyVZTLHYGEHNCEOZ-UHFFFAOYSA-N
MW508.64 g/mol
LogP6.40
Rot. Bonds7

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

ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 3295522) has the molecular formula C26H25FN4O2S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID3295522
Molecular FormulaC26H25FN4O2S2
Molecular Weight508.64 g/mol
Exact Mass508.14
IUPAC Nameethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C26H25FN4O2S2/c1-4-33-25(32)21-14-22(19-8-6-5-7-9-19)35-24(21)29-26(34)28-23-16(2)30-31(17(23)3)15-18-10-12-20(27)13-11-18/h5-14H,4,15H2,1-3H3,(H2,28,29,34)
InChIKeyVZTLHYGEHNCEOZ-UHFFFAOYSA-N
XLogP6.40
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.40
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 ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 3295522) is ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VZTLHYGEHNCEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S2/c1-4-33-25(32)21-14-22(19-8-6-5-7-9-19)35-24(21)29-26(34)28-23-16(2)30-31(17(23)3)15-18-10-12-20(27)13-11-18/h5-14H,4,15H2,1-3H3,(H2,28,29,34).
What are the key properties of ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3295522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).