ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate

C22H21FN2O3S — CID 18280566

IUPACethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C22H21FN2O3S/c1-2-28-22(27)20-15(19-16(23)7-5-9-18(19)29-20)12-24-17-8-4-3-6-14(17)21(26)25-13-10-11-13/h3-9,13,24H,2,10-12H2,1H3,(H,25,26)
InChIKeyDWQHSSKDIIRZLA-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.72
Rot. Bonds7

About ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 18280566) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID18280566
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nameethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C22H21FN2O3S/c1-2-28-22(27)20-15(19-16(23)7-5-9-18(19)29-20)12-24-17-8-4-3-6-14(17)21(26)25-13-10-11-13/h3-9,13,24H,2,10-12H2,1H3,(H,25,26)
InChIKeyDWQHSSKDIIRZLA-UHFFFAOYSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 18280566) is ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CNc1ccccc1C(=O)NC1CC1.
What is the InChIKey of ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is DWQHSSKDIIRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-2-28-22(27)20-15(19-16(23)7-5-9-18(19)29-20)12-24-17-8-4-3-6-14(17)21(26)25-13-10-11-13/h3-9,13,24H,2,10-12H2,1H3,(H,25,26).
What are the key properties of ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18280566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).