ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate

C15H18N2O4S — CID 51082080

IUPACethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)NC(C)CO)ccc2s1
InChIInChI=1S/C15H18N2O4S/c1-3-21-14(19)13-7-10-6-11(4-5-12(10)22-13)17-15(20)16-9(2)8-18/h4-7,9,18H,3,8H2,1-2H3,(H2,16,17,20)
InChIKeyRVECSMIKFYPGBU-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.58
Rot. Bonds5

About ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate

ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 51082080) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
PubChem CID51082080
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)NC(C)CO)ccc2s1
InChIInChI=1S/C15H18N2O4S/c1-3-21-14(19)13-7-10-6-11(4-5-12(10)22-13)17-15(20)16-9(2)8-18/h4-7,9,18H,3,8H2,1-2H3,(H2,16,17,20)
InChIKeyRVECSMIKFYPGBU-UHFFFAOYSA-N
XLogP2.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate
CID 97100281
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate
CID 56788797
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate (CID 51082080) is ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)NC(C)CO)ccc2s1.
What is the InChIKey of ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is RVECSMIKFYPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-21-14(19)13-7-10-6-11(4-5-12(10)22-13)17-15(20)16-9(2)8-18/h4-7,9,18H,3,8H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate?
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 51082080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).