ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21BrN2O3S — CID 169448265

IUPACethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)Nc2ccc(Br)cc2)sc2c1CCCC2
InChIInChI=1S/C19H21BrN2O3S/c1-2-25-19(24)17-14-5-3-4-6-15(14)26-18(17)21-11-16(23)22-13-9-7-12(20)8-10-13/h7-10,21H,2-6,11H2,1H3,(H,22,23)
InChIKeyALSQZLRUCJAXBD-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.62
Rot. Bonds6

About ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 169448265) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID169448265
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Nameethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)Nc2ccc(Br)cc2)sc2c1CCCC2
InChIInChI=1S/C19H21BrN2O3S/c1-2-25-19(24)17-14-5-3-4-6-15(14)26-18(17)21-11-16(23)22-13-9-7-12(20)8-10-13/h7-10,21H,2-6,11H2,1H3,(H,22,23)
InChIKeyALSQZLRUCJAXBD-UHFFFAOYSA-N
XLogP4.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5200563
ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413485
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3360440
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
CID 163325879
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110825638
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 169448265) is ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NCC(=O)Nc2ccc(Br)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ALSQZLRUCJAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-2-25-19(24)17-14-5-3-4-6-15(14)26-18(17)21-11-16(23)22-13-9-7-12(20)8-10-13/h7-10,21H,2-6,11H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 437.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 169448265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).