5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid

C14H13ClF3NO5S — CID 166260141

IUPAC5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1oc(CNCc2cc(Cl)cs2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12ClNO3S.C2HF3O2/c1-7-11(12(15)16)3-9(17-7)4-14-5-10-2-8(13)6-18-10;3-2(4,5)1(6)7/h2-3,6,14H,4-5H2,1H3,(H,15,16);(H,6,7)
InChIKeyNRKWMUHVPUVAMI-UHFFFAOYSA-N
MW399.77 g/mol
LogP3.92
Rot. Bonds5

About 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166260141) has the molecular formula C14H13ClF3NO5S and a molecular weight of 399.77 g/mol. Its IUPAC name is 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166260141
Molecular FormulaC14H13ClF3NO5S
Molecular Weight399.77 g/mol
Exact Mass399.02
IUPAC Name5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1oc(CNCc2cc(Cl)cs2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12ClNO3S.C2HF3O2/c1-7-11(12(15)16)3-9(17-7)4-14-5-10-2-8(13)6-18-10;3-2(4,5)1(6)7/h2-3,6,14H,4-5H2,1H3,(H,15,16);(H,6,7)
InChIKeyNRKWMUHVPUVAMI-UHFFFAOYSA-N
XLogP3.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166260141) is 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1oc(CNCc2cc(Cl)cs2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NRKWMUHVPUVAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S.C2HF3O2/c1-7-11(12(15)16)3-9(17-7)4-14-5-10-2-8(13)6-18-10;3-2(4,5)1(6)7/h2-3,6,14H,4-5H2,1H3,(H,15,16);(H,6,7).
What are the key properties of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 399.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166260141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).