ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

C18H22N2O4S — CID 120786114

IUPACethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C(N)C3CCOCC3)ccc2s1
InChIInChI=1S/C18H22N2O4S/c1-2-24-18(22)15-10-12-9-13(3-4-14(12)25-15)20-17(21)16(19)11-5-7-23-8-6-11/h3-4,9-11,16H,2,5-8,19H2,1H3,(H,20,21)
InChIKeyBCVIQMFUKGRTLU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.77
Rot. Bonds5

About ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 120786114) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID120786114
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C(N)C3CCOCC3)ccc2s1
InChIInChI=1S/C18H22N2O4S/c1-2-24-18(22)15-10-12-9-13(3-4-14(12)25-15)20-17(21)16(19)11-5-7-23-8-6-11/h3-4,9-11,16H,2,5-8,19H2,1H3,(H,20,21)
InChIKeyBCVIQMFUKGRTLU-UHFFFAOYSA-N
XLogP2.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
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
2-amino-N-(3-ethylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783163
2-amino-N-(3-iodo-4-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120783594
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
2-amino-N-(4-methyl-3-sulfamoylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784349
2-amino-N-[4-(4-ethoxyphenoxy)phenyl]-2-(oxan-4-yl)acetamide
CID 120783556
2-amino-N-(3-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120782660

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 120786114) is ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)C(N)C3CCOCC3)ccc2s1.
What is the InChIKey of ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is BCVIQMFUKGRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-24-18(22)15-10-12-9-13(3-4-14(12)25-15)20-17(21)16(19)11-5-7-23-8-6-11/h3-4,9-11,16H,2,5-8,19H2,1H3,(H,20,21).
What are the key properties of ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 120786114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).