ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate

C15H22N2O3S — CID 78990945

IUPACethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C15H22N2O3S/c1-3-20-14(18)13-11(2)10-12(21-13)16-15(19)17-8-6-4-5-7-9-17/h10H,3-9H2,1-2H3,(H,16,19)
InChIKeyHATXKSFKLHGGAF-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.64
Rot. Bonds3

About ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 78990945) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID78990945
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C15H22N2O3S/c1-3-20-14(18)13-11(2)10-12(21-13)16-15(19)17-8-6-4-5-7-9-17/h10H,3-9H2,1-2H3,(H,16,19)
InChIKeyHATXKSFKLHGGAF-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-[(1-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 60921466
ethyl 5-methyl-2-(piperidine-1-carbonylamino)thiophene-3-carboxylate
CID 79155647
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-methyl-5-(oxane-3-carbonylamino)thiophene-2-carboxylate
CID 62761043
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 98182573
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 3-methyl-5-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 43424052

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate (CID 78990945) is ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)N2CCCCCC2)cc1C.
What is the InChIKey of ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is HATXKSFKLHGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-20-14(18)13-11(2)10-12(21-13)16-15(19)17-8-6-4-5-7-9-17/h10H,3-9H2,1-2H3,(H,16,19).
What are the key properties of ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 78990945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).