ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate

C20H19FN2O4S — CID 56519943

IUPACethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)NCC(O)c3cccc(F)c3)ccc2s1
InChIInChI=1S/C20H19FN2O4S/c1-2-27-19(25)18-10-13-9-15(6-7-17(13)28-18)23-20(26)22-11-16(24)12-4-3-5-14(21)8-12/h3-10,16,24H,2,11H2,1H3,(H2,22,23,26)
InChIKeyAGMRYWLVVOKOFA-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.07
Rot. Bonds6

About ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 56519943) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
PubChem CID56519943
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Nameethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)NCC(O)c3cccc(F)c3)ccc2s1
InChIInChI=1S/C20H19FN2O4S/c1-2-27-19(25)18-10-13-9-15(6-7-17(13)28-18)23-20(26)22-11-16(24)12-4-3-5-14(21)8-12/h3-10,16,24H,2,11H2,1H3,(H2,22,23,26)
InChIKeyAGMRYWLVVOKOFA-UHFFFAOYSA-N
XLogP4.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate (CID 56519943) is ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)NCC(O)c3cccc(F)c3)ccc2s1.
What is the InChIKey of ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is AGMRYWLVVOKOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-2-27-19(25)18-10-13-9-15(6-7-17(13)28-18)23-20(26)22-11-16(24)12-4-3-5-14(21)8-12/h3-10,16,24H,2,11H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 56519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).