[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

C16H13F2N5O4S — CID 8677670

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESO=C(COC(=O)Cn1nnc(-c2ccsc2)n1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F2N5O4S/c17-16(18)27-12-3-1-11(2-4-12)19-13(24)8-26-14(25)7-23-21-15(20-22-23)10-5-6-28-9-10/h1-6,9,16H,7-8H2,(H,19,24)
InChIKeyFVMLYCDCPOZNSW-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.18
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (PubChem CID 8677670) has the molecular formula C16H13F2N5O4S and a molecular weight of 409.37 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
PubChem CID8677670
Molecular FormulaC16H13F2N5O4S
Molecular Weight409.37 g/mol
Exact Mass409.07
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESO=C(COC(=O)Cn1nnc(-c2ccsc2)n1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F2N5O4S/c17-16(18)27-12-3-1-11(2-4-12)19-13(24)8-26-14(25)7-23-21-15(20-22-23)10-5-6-28-9-10/h1-6,9,16H,7-8H2,(H,19,24)
InChIKeyFVMLYCDCPOZNSW-UHFFFAOYSA-N
XLogP2.18
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (CID 8677670) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is O=C(COC(=O)Cn1nnc(-c2ccsc2)n1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The InChIKey is FVMLYCDCPOZNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O4S/c17-16(18)27-12-3-1-11(2-4-12)19-13(24)8-26-14(25)7-23-21-15(20-22-23)10-5-6-28-9-10/h1-6,9,16H,7-8H2,(H,19,24).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate has a molecular weight of 409.37 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8677670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).