ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate

C20H17F2N3O4S — CID 55740831

IUPACethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)NCC(=O)Nc3ccc(F)c(F)c3)ccc2s1
InChIInChI=1S/C20H17F2N3O4S/c1-2-29-19(27)17-8-11-7-12(4-6-16(11)30-17)25-20(28)23-10-18(26)24-13-3-5-14(21)15(22)9-13/h3-9H,2,10H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyMCKFBTBHKTXJOR-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.12
Rot. Bonds6

About ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 55740831) has the molecular formula C20H17F2N3O4S and a molecular weight of 433.44 g/mol. Its IUPAC name is ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
PubChem CID55740831
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Nameethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)NCC(=O)Nc3ccc(F)c(F)c3)ccc2s1
InChIInChI=1S/C20H17F2N3O4S/c1-2-29-19(27)17-8-11-7-12(4-6-16(11)30-17)25-20(28)23-10-18(26)24-13-3-5-14(21)15(22)9-13/h3-9H,2,10H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyMCKFBTBHKTXJOR-UHFFFAOYSA-N
XLogP4.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate (CID 55740831) is ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)NCC(=O)Nc3ccc(F)c(F)c3)ccc2s1.
What is the InChIKey of ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is MCKFBTBHKTXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S/c1-2-29-19(27)17-8-11-7-12(4-6-16(11)30-17)25-20(28)23-10-18(26)24-13-3-5-14(21)15(22)9-13/h3-9H,2,10H2,1H3,(H,24,26)(H2,23,25,28).
What are the key properties of ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3,4-difluoroanilino)-2-oxoethyl]carbamoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55740831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).