ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate

C19H25BrN2O4S — CID 1047194

IUPACethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12
InChIInChI=1S/C19H25BrN2O4S/c1-5-22(6-2)10-11-26-16-14(20)9-8-13-15(19(24)25-7-3)18(21-12(4)23)27-17(13)16/h8-9H,5-7,10-11H2,1-4H3,(H,21,23)
InChIKeyCSQPRVLHHWJZIO-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.52
Rot. Bonds9

About ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate (PubChem CID 1047194) has the molecular formula C19H25BrN2O4S and a molecular weight of 457.39 g/mol. Its IUPAC name is ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate
PubChem CID1047194
Molecular FormulaC19H25BrN2O4S
Molecular Weight457.39 g/mol
Exact Mass456.07
IUPAC Nameethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12
InChIInChI=1S/C19H25BrN2O4S/c1-5-22(6-2)10-11-26-16-14(20)9-8-13-15(19(24)25-7-3)18(21-12(4)23)27-17(13)16/h8-9H,5-7,10-11H2,1-4H3,(H,21,23)
InChIKeyCSQPRVLHHWJZIO-UHFFFAOYSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate (CID 1047194) is ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12.
What is the InChIKey of ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate?
The InChIKey is CSQPRVLHHWJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O4S/c1-5-22(6-2)10-11-26-16-14(20)9-8-13-15(19(24)25-7-3)18(21-12(4)23)27-17(13)16/h8-9H,5-7,10-11H2,1-4H3,(H,21,23).
What are the key properties of ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate has a molecular weight of 457.39 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-bromo-7-[2-(diethylamino)ethoxy]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1047194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).