propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate

C17H27NO3S — CID 4549408

IUPACpropan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCCCCC(=O)Nc1sc(C)c(CC)c1C(=O)OC(C)C
InChIInChI=1S/C17H27NO3S/c1-6-8-9-10-14(19)18-16-15(17(20)21-11(3)4)13(7-2)12(5)22-16/h11H,6-10H2,1-5H3,(H,18,19)
InChIKeyDXWUPZDWLNOHLK-UHFFFAOYSA-N
MW325.47 g/mol
LogP4.70
Rot. Bonds8

About propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate

propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate (PubChem CID 4549408) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
PubChem CID4549408
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Namepropan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCCCCC(=O)Nc1sc(C)c(CC)c1C(=O)OC(C)C
InChIInChI=1S/C17H27NO3S/c1-6-8-9-10-14(19)18-16-15(17(20)21-11(3)4)13(7-2)12(5)22-16/h11H,6-10H2,1-5H3,(H,18,19)
InChIKeyDXWUPZDWLNOHLK-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(nonanoylamino)thiophene-3-carboxylate
CID 3456743
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
propan-2-yl 4-ethyl-5-methyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 903536
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4059324
propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
CID 4066254
(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51019270
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate (CID 4549408) is propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate is CCCCCC(=O)Nc1sc(C)c(CC)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is DXWUPZDWLNOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-6-8-9-10-14(19)18-16-15(17(20)21-11(3)4)13(7-2)12(5)22-16/h11H,6-10H2,1-5H3,(H,18,19).
What are the key properties of propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate?
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 325.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4549408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).