ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

C24H20ClFN4O2S2 — CID 3290617

IUPACethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C24H20ClFN4O2S2/c1-2-32-23(31)16-13-20(15-7-4-3-5-8-15)34-22(16)28-24(33)27-21-11-12-30(29-21)14-17-18(25)9-6-10-19(17)26/h3-13H,2,14H2,1H3,(H2,27,28,29,33)
InChIKeyWXVRXMSNUFPYEN-UHFFFAOYSA-N
MW515.04 g/mol
LogP6.44
Rot. Bonds7

About ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 3290617) has the molecular formula C24H20ClFN4O2S2 and a molecular weight of 515.04 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID3290617
Molecular FormulaC24H20ClFN4O2S2
Molecular Weight515.04 g/mol
Exact Mass514.07
IUPAC Nameethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C24H20ClFN4O2S2/c1-2-32-23(31)16-13-20(15-7-4-3-5-8-15)34-22(16)28-24(33)27-21-11-12-30(29-21)14-17-18(25)9-6-10-19(17)26/h3-13H,2,14H2,1H3,(H2,27,28,29,33)
InChIKeyWXVRXMSNUFPYEN-UHFFFAOYSA-N
XLogP6.44
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.04
LogP ≤ 56.44
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 3290617) is ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is WXVRXMSNUFPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S2/c1-2-32-23(31)16-13-20(15-7-4-3-5-8-15)34-22(16)28-24(33)27-21-11-12-30(29-21)14-17-18(25)9-6-10-19(17)26/h3-13H,2,14H2,1H3,(H2,27,28,29,33).
What are the key properties of ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 515.04 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3290617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).