6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid

C14H19NO5S — CID 63618723

IUPAC6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-20-14(19)10-8-9(2)21-13(10)15-11(16)6-4-5-7-12(17)18/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBFCKWBVQGIXXKB-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.82
Rot. Bonds8

About 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid

6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid (PubChem CID 63618723) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
PubChem CID63618723
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-20-14(19)10-8-9(2)21-13(10)15-11(16)6-4-5-7-12(17)18/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBFCKWBVQGIXXKB-UHFFFAOYSA-N
XLogP2.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
CID 63618726
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
CID 39186888
ethyl 5-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 17173072

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid (CID 63618723) is 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid is CCOC(=O)c1cc(C)sc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid?
The InChIKey is BFCKWBVQGIXXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-20-14(19)10-8-9(2)21-13(10)15-11(16)6-4-5-7-12(17)18/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid?
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid has a molecular weight of 313.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 63618723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).