methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate

C13H19NO3S — CID 114246788

IUPACmethyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
SMILESCCCCC(C)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C13H19NO3S/c1-4-5-6-9(2)12(15)14-10-7-8-18-11(10)13(16)17-3/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyIADBTBZGQFQSKX-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate

methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate (PubChem CID 114246788) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
PubChem CID114246788
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
SMILESCCCCC(C)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C13H19NO3S/c1-4-5-6-9(2)12(15)14-10-7-8-18-11(10)13(16)17-3/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyIADBTBZGQFQSKX-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
CID 65228982
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-[(2-bromo-3-methylbutanoyl)amino]thiophene-2-carboxylate
CID 43130541
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]thiophene-2-carboxylate
CID 65228981
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 43409254
methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 19655448
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate (CID 114246788) is methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate is CCCCC(C)C(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate?
The InChIKey is IADBTBZGQFQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-5-6-9(2)12(15)14-10-7-8-18-11(10)13(16)17-3/h7-9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate?
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 114246788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).