methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18N2O6S — CID 1283063

IUPACmethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C18H18N2O6S/c1-25-18(22)16-11-6-2-5-9-14(11)27-17(16)19-15(21)10-26-13-8-4-3-7-12(13)20(23)24/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,21)
InChIKeyHEZKBKKGHDKBGU-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1283063) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1283063
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namemethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C18H18N2O6S/c1-25-18(22)16-11-6-2-5-9-14(11)27-17(16)19-15(21)10-26-13-8-4-3-7-12(13)20(23)24/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,21)
InChIKeyHEZKBKKGHDKBGU-UHFFFAOYSA-N
XLogP3.34
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2406284
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2924144
methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17391419
methyl 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015321
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28859146
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5213528
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
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
ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9205389

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1283063) is methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccccc2[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HEZKBKKGHDKBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-25-18(22)16-11-6-2-5-9-14(11)27-17(16)19-15(21)10-26-13-8-4-3-7-12(13)20(23)24/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,21).
What are the key properties of methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1283063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).