1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea

C14H11ClF2N2O4S — CID 126790415

IUPAC1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea
SMILESO=C(NCc1cc2c(cc1OC(F)F)OCO2)Nc1ccsc1Cl
InChIInChI=1S/C14H11ClF2N2O4S/c15-12-8(1-2-24-12)19-14(20)18-5-7-3-10-11(22-6-21-10)4-9(7)23-13(16)17/h1-4,13H,5-6H2,(H2,18,19,20)
InChIKeyIUVNTUZIRXQTRC-UHFFFAOYSA-N
MW376.77 g/mol
LogP4.05
Rot. Bonds5

About 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea

1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea (PubChem CID 126790415) has the molecular formula C14H11ClF2N2O4S and a molecular weight of 376.77 g/mol. Its IUPAC name is 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea
PubChem CID126790415
Molecular FormulaC14H11ClF2N2O4S
Molecular Weight376.77 g/mol
Exact Mass376.01
IUPAC Name1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea
SMILESO=C(NCc1cc2c(cc1OC(F)F)OCO2)Nc1ccsc1Cl
InChIInChI=1S/C14H11ClF2N2O4S/c15-12-8(1-2-24-12)19-14(20)18-5-7-3-10-11(22-6-21-10)4-9(7)23-13(16)17/h1-4,13H,5-6H2,(H2,18,19,20)
InChIKeyIUVNTUZIRXQTRC-UHFFFAOYSA-N
XLogP4.05
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea?
The IUPAC name of 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea (CID 126790415) is 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea is O=C(NCc1cc2c(cc1OC(F)F)OCO2)Nc1ccsc1Cl.
What is the InChIKey of 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea?
The InChIKey is IUVNTUZIRXQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O4S/c15-12-8(1-2-24-12)19-14(20)18-5-7-3-10-11(22-6-21-10)4-9(7)23-13(16)17/h1-4,13H,5-6H2,(H2,18,19,20).
What are the key properties of 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea?
1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea has a molecular weight of 376.77 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea is sourced from PubChem (CID 126790415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).