methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate

C16H24N2O3S — CID 17282588

IUPACmethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCCCCC2)s1
InChIInChI=1S/C16H24N2O3S/c1-3-12-10-13(16(20)21-2)15(22-12)17-14(19)11-18-8-6-4-5-7-9-18/h10H,3-9,11H2,1-2H3,(H,17,19)
InChIKeyQNTWSIFYHZNYSD-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 17282588) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID17282588
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Namemethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCCCCC2)s1
InChIInChI=1S/C16H24N2O3S/c1-3-12-10-13(16(20)21-2)15(22-12)17-14(19)11-18-8-6-4-5-7-9-18/h10H,3-9,11H2,1-2H3,(H,17,19)
InChIKeyQNTWSIFYHZNYSD-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 40636242
methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195326
methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 22199349
methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195701
methyl 2-[[2-(azepan-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 6471025
methyl 5-ethyl-2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22194579
ethyl 5-ethyl-2-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55739030
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 5-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19680487
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 17282588) is methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CN2CCCCCC2)s1.
What is the InChIKey of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is QNTWSIFYHZNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-12-10-13(16(20)21-2)15(22-12)17-14(19)11-18-8-6-4-5-7-9-18/h10H,3-9,11H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 17282588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).