thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid

C13H10F3NO2S — CID 68903867

IUPACthiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H10F3NO2S/c14-10-4-12(16)11(15)3-9(10)6-17(13(18)19)5-8-1-2-20-7-8/h1-4,7H,5-6H2,(H,18,19)
InChIKeyNVPDHMOHVWSMJD-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.85
Rot. Bonds4

About thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid

thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid (PubChem CID 68903867) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Namethiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid
PubChem CID68903867
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Namethiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C13H10F3NO2S/c14-10-4-12(16)11(15)3-9(10)6-17(13(18)19)5-8-1-2-20-7-8/h1-4,7H,5-6H2,(H,18,19)
InChIKeyNVPDHMOHVWSMJD-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
The IUPAC name of thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid (CID 68903867) is thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid.
What is the SMILES notation for thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
The canonical SMILES for thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid is O=C(O)N(Cc1ccsc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
The InChIKey is NVPDHMOHVWSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-10-4-12(16)11(15)3-9(10)6-17(13(18)19)5-8-1-2-20-7-8/h1-4,7H,5-6H2,(H,18,19).
What are the key properties of thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid has a molecular weight of 301.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl-[(2,4,5-trifluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 68903867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).