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

C15H16ClNO4S — CID 119222267

IUPAC5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCc2cc(Cl)cs2)cc1C(=O)O
InChIInChI=1S/C15H16ClNO4S/c1-9-13(15(19)20)6-11(21-9)7-17(2)14(18)4-3-12-5-10(16)8-22-12/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyXTQSSKIKCOBGAZ-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.59
Rot. Bonds6

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

5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222267) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222267
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Name5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCc2cc(Cl)cs2)cc1C(=O)O
InChIInChI=1S/C15H16ClNO4S/c1-9-13(15(19)20)6-11(21-9)7-17(2)14(18)4-3-12-5-10(16)8-22-12/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyXTQSSKIKCOBGAZ-UHFFFAOYSA-N
XLogP3.59
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 166260142
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228319
5-[[3-cyclohexylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222584
2-methyl-5-[[methyl-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221891
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222267) is 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)CCc2cc(Cl)cs2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XTQSSKIKCOBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-9-13(15(19)20)6-11(21-9)7-17(2)14(18)4-3-12-5-10(16)8-22-12/h5-6,8H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 341.82 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).