ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate

C19H20N2O4S2 — CID 97100281

IUPACethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N[C@H](CCO)c3cccs3)ccc2s1
InChIInChI=1S/C19H20N2O4S2/c1-2-25-18(23)17-11-12-10-13(5-6-15(12)27-17)20-19(24)21-14(7-8-22)16-4-3-9-26-16/h3-6,9-11,14,22H,2,7-8H2,1H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyQSRYWECKWOPHBM-CQSZACIVSA-N
MW404.51 g/mol
LogP4.38
Rot. Bonds7

About ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 97100281) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate
PubChem CID97100281
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Nameethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N[C@H](CCO)c3cccs3)ccc2s1
InChIInChI=1S/C19H20N2O4S2/c1-2-25-18(23)17-11-12-10-13(5-6-15(12)27-17)20-19(24)21-14(7-8-22)16-4-3-9-26-16/h3-6,9-11,14,22H,2,7-8H2,1H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyQSRYWECKWOPHBM-CQSZACIVSA-N
XLogP4.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
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 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
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-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
1-[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 95775582
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate (CID 97100281) is ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N[C@H](CCO)c3cccs3)ccc2s1.
What is the InChIKey of ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is QSRYWECKWOPHBM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-2-25-18(23)17-11-12-10-13(5-6-15(12)27-17)20-19(24)21-14(7-8-22)16-4-3-9-26-16/h3-6,9-11,14,22H,2,7-8H2,1H3,(H2,20,21,24)/t14-/m1/s1.
What are the key properties of ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 97100281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).