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

C25H19F5N4O2S2 — CID 2210597

IUPACmethyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C
InChIInChI=1S/C25H19F5N4O2S2/c1-11-22(12(2)34(33-11)10-15-17(26)19(28)21(30)20(29)18(15)27)31-25(37)32-23-14(24(35)36-3)9-16(38-23)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H2,31,32,37)
InChIKeyUIPPNOILSFYXPV-UHFFFAOYSA-N
MW566.58 g/mol
LogP6.57
Rot. Bonds6

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

methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 2210597) has the molecular formula C25H19F5N4O2S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID2210597
Molecular FormulaC25H19F5N4O2S2
Molecular Weight566.58 g/mol
Exact Mass566.09
IUPAC Namemethyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C
InChIInChI=1S/C25H19F5N4O2S2/c1-11-22(12(2)34(33-11)10-15-17(26)19(28)21(30)20(29)18(15)27)31-25(37)32-23-14(24(35)36-3)9-16(38-23)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H2,31,32,37)
InChIKeyUIPPNOILSFYXPV-UHFFFAOYSA-N
XLogP6.57
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 56.57
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'}

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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-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-phenylthiophene-3-carboxylate (CID 2210597) is methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-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-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-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is UIPPNOILSFYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O2S2/c1-11-22(12(2)34(33-11)10-15-17(26)19(28)21(30)20(29)18(15)27)31-25(37)32-23-14(24(35)36-3)9-16(38-23)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H2,31,32,37).
What are the key properties of methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 566.58 g/mol, XLogP of 6.57, 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-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2210597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).