ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate

C18H22N2O3S — CID 52626639

IUPACethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCCCCC3)ccc2s1
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(21)16-12-13-11-14(7-8-15(13)24-16)19-18(22)20-9-5-3-4-6-10-20/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,22)
InChIKeyCEONREIKGGPCCW-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.49
Rot. Bonds3

About ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate

ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate (PubChem CID 52626639) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
PubChem CID52626639
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCCCCC3)ccc2s1
InChIInChI=1S/C18H22N2O3S/c1-2-23-17(21)16-12-13-11-14(7-8-15(13)24-16)19-18(22)20-9-5-3-4-6-10-20/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,22)
InChIKeyCEONREIKGGPCCW-UHFFFAOYSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740991
ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 52626615
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 47040792
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
CID 55740830
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate (CID 52626639) is ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCCCCC3)ccc2s1.
What is the InChIKey of ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is CEONREIKGGPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-17(21)16-12-13-11-14(7-8-15(13)24-16)19-18(22)20-9-5-3-4-6-10-20/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,22).
What are the key properties of ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate?
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 4.49, 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)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 52626639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).