methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H19Br2NO4S — CID 3329309

IUPACmethyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc3cc(Br)ccc3c2Br)sc2c1CCCC2
InChIInChI=1S/C22H19Br2NO4S/c1-28-22(27)19-15-4-2-3-5-17(15)30-21(19)25-18(26)11-29-16-9-6-12-10-13(23)7-8-14(12)20(16)24/h6-10H,2-5,11H2,1H3,(H,25,26)
InChIKeyJWURGCXTRSLIMZ-UHFFFAOYSA-N
MW553.27 g/mol
LogP6.11
Rot. Bonds5

About methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3329309) has the molecular formula C22H19Br2NO4S and a molecular weight of 553.27 g/mol. Its IUPAC name is methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3329309
Molecular FormulaC22H19Br2NO4S
Molecular Weight553.27 g/mol
Exact Mass550.94
IUPAC Namemethyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc3cc(Br)ccc3c2Br)sc2c1CCCC2
InChIInChI=1S/C22H19Br2NO4S/c1-28-22(27)19-15-4-2-3-5-17(15)30-21(19)25-18(26)11-29-16-9-6-12-10-13(23)7-8-14(12)20(16)24/h6-10H,2-5,11H2,1H3,(H,25,26)
InChIKeyJWURGCXTRSLIMZ-UHFFFAOYSA-N
XLogP6.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.27
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
methyl 2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3282813
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
ethyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5117435
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17391419
methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17095303
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
methyl 2-[[2-(2-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2406284
methyl 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3329309) is methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc3cc(Br)ccc3c2Br)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JWURGCXTRSLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2NO4S/c1-28-22(27)19-15-4-2-3-5-17(15)30-21(19)25-18(26)11-29-16-9-6-12-10-13(23)7-8-14(12)20(16)24/h6-10H,2-5,11H2,1H3,(H,25,26).
What are the key properties of methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 553.27 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3329309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).