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

C25H30FN5O3S2 — CID 19677170

IUPACmethyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OC)c1C
InChIInChI=1S/C25H30FN5O3S2/c1-7-30(8-2)23(32)21-14(3)19(24(33)34-6)22(36-21)28-25(35)27-20-15(4)29-31(16(20)5)13-17-9-11-18(26)12-10-17/h9-12H,7-8,13H2,1-6H3,(H2,27,28,35)
InChIKeyJSGZLMRRKOEPPH-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.13
Rot. Bonds8

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

methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19677170) has the molecular formula C25H30FN5O3S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
PubChem CID19677170
Molecular FormulaC25H30FN5O3S2
Molecular Weight531.68 g/mol
Exact Mass531.18
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OC)c1C
InChIInChI=1S/C25H30FN5O3S2/c1-7-30(8-2)23(32)21-14(3)19(24(33)34-6)22(36-21)28-25(35)27-20-15(4)29-31(16(20)5)13-17-9-11-18(26)12-10-17/h9-12H,7-8,13H2,1-6H3,(H2,27,28,35)
InChIKeyJSGZLMRRKOEPPH-UHFFFAOYSA-N
XLogP5.13
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.13
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-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate (CID 19677170) is methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is JSGZLMRRKOEPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S2/c1-7-30(8-2)23(32)21-14(3)19(24(33)34-6)22(36-21)28-25(35)27-20-15(4)29-31(16(20)5)13-17-9-11-18(26)12-10-17/h9-12H,7-8,13H2,1-6H3,(H2,27,28,35).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19677170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).