[1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid

C15H14ClFN2O3S — CID 130299829

IUPAC[1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1cccs1)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H14ClFN2O3S/c16-11-5-1-3-9(13(11)17)8-18-14(20)12(19-15(21)22)7-10-4-2-6-23-10/h1-6,12,19H,7-8H2,(H,18,20)(H,21,22)
InChIKeyPZYAELYTEXZFRM-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.04
Rot. Bonds6

About [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid

[1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid (PubChem CID 130299829) has the molecular formula C15H14ClFN2O3S and a molecular weight of 356.81 g/mol. Its IUPAC name is [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid
PubChem CID130299829
Molecular FormulaC15H14ClFN2O3S
Molecular Weight356.81 g/mol
Exact Mass356.04
IUPAC Name[1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1cccs1)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H14ClFN2O3S/c16-11-5-1-3-9(13(11)17)8-18-14(20)12(19-15(21)22)7-10-4-2-6-23-10/h1-6,12,19H,7-8H2,(H,18,20)(H,21,22)
InChIKeyPZYAELYTEXZFRM-UHFFFAOYSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid (CID 130299829) is [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid is O=C(O)NC(Cc1cccs1)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid?
The InChIKey is PZYAELYTEXZFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3S/c16-11-5-1-3-9(13(11)17)8-18-14(20)12(19-15(21)22)7-10-4-2-6-23-10/h1-6,12,19H,7-8H2,(H,18,20)(H,21,22).
What are the key properties of [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid?
[1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid has a molecular weight of 356.81 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 130299829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).