methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C26H21F5N4O2S2 — CID 2211710

IUPACmethyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H21F5N4O2S2/c1-11-23(12(2)35(34-11)10-15-18(27)20(29)22(31)21(30)19(15)28)32-26(38)33-24-17(25(36)37-4)16(13(3)39-24)14-8-6-5-7-9-14/h5-9H,10H2,1-4H3,(H2,32,33,38)
InChIKeyLPKJBMCUQQJUBH-UHFFFAOYSA-N
MW580.60 g/mol
LogP6.88
Rot. Bonds6

About methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 2211710) has the molecular formula C26H21F5N4O2S2 and a molecular weight of 580.60 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID2211710
Molecular FormulaC26H21F5N4O2S2
Molecular Weight580.60 g/mol
Exact Mass580.10
IUPAC Namemethyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H21F5N4O2S2/c1-11-23(12(2)35(34-11)10-15-18(27)20(29)22(31)21(30)19(15)28)32-26(38)33-24-17(25(36)37-4)16(13(3)39-24)14-8-6-5-7-9-14/h5-9H,10H2,1-4H3,(H2,32,33,38)
InChIKeyLPKJBMCUQQJUBH-UHFFFAOYSA-N
XLogP6.88
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 2211710) is methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is LPKJBMCUQQJUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4O2S2/c1-11-23(12(2)35(34-11)10-15-18(27)20(29)22(31)21(30)19(15)28)32-26(38)33-24-17(25(36)37-4)16(13(3)39-24)14-8-6-5-7-9-14/h5-9H,10H2,1-4H3,(H2,32,33,38).
What are the key properties of methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 580.60 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2211710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).