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

C23H26FN5O3S2 — CID 19677169

IUPACmethyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H26FN5O3S2/c1-12-17(22(31)32-6)20(34-19(12)21(30)28(4)5)26-23(33)25-18-13(2)27-29(14(18)3)11-15-7-9-16(24)10-8-15/h7-10H,11H2,1-6H3,(H2,25,26,33)
InChIKeyMXYUHEQUHZYRNP-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.35
Rot. Bonds6

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

methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19677169) has the molecular formula C23H26FN5O3S2 and a molecular weight of 503.63 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
PubChem CID19677169
Molecular FormulaC23H26FN5O3S2
Molecular Weight503.63 g/mol
Exact Mass503.15
IUPAC Namemethyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H26FN5O3S2/c1-12-17(22(31)32-6)20(34-19(12)21(30)28(4)5)26-23(33)25-18-13(2)27-29(14(18)3)11-15-7-9-16(24)10-8-15/h7-10H,11H2,1-6H3,(H2,25,26,33)
InChIKeyMXYUHEQUHZYRNP-UHFFFAOYSA-N
XLogP4.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate (CID 19677169) is methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is MXYUHEQUHZYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S2/c1-12-17(22(31)32-6)20(34-19(12)21(30)28(4)5)26-23(33)25-18-13(2)27-29(14(18)3)11-15-7-9-16(24)10-8-15/h7-10H,11H2,1-6H3,(H2,25,26,33).
What are the key properties of methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19677169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).