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

C12H12ClNO3S — CID 166260142

IUPAC5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCc2cc(Cl)cs2)cc1C(=O)O
InChIInChI=1S/C12H12ClNO3S/c1-7-11(12(15)16)3-9(17-7)4-14-5-10-2-8(13)6-18-10/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyWCCZCILDYOQOCW-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.29
Rot. Bonds5

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

5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 166260142) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID166260142
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCc2cc(Cl)cs2)cc1C(=O)O
InChIInChI=1S/C12H12ClNO3S/c1-7-11(12(15)16)3-9(17-7)4-14-5-10-2-8(13)6-18-10/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyWCCZCILDYOQOCW-UHFFFAOYSA-N
XLogP3.29
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222267
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
CID 106896707

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 166260142) is 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCc2cc(Cl)cs2)cc1C(=O)O.
What is the InChIKey of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is WCCZCILDYOQOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-7-11(12(15)16)3-9(17-7)4-14-5-10-2-8(13)6-18-10/h2-3,6,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 166260142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).