N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide

C17H16N2O5S — CID 143287309

IUPACN-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide
SMILESO=Cc1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C17H16N2O5S/c20-9-14-13-3-1-2-4-15(13)25-17(14)18-16(21)10-24-12-7-5-11(6-8-12)19(22)23/h5-9H,1-4,10H2,(H,18,21)
InChIKeyUTJODFWMUJBJOQ-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.37
Rot. Bonds6

About N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide

N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide (PubChem CID 143287309) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide
PubChem CID143287309
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide
SMILESO=Cc1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C17H16N2O5S/c20-9-14-13-3-1-2-4-15(13)25-17(14)18-16(21)10-24-12-7-5-11(6-8-12)19(22)23/h5-9H,1-4,10H2,(H,18,21)
InChIKeyUTJODFWMUJBJOQ-UHFFFAOYSA-N
XLogP3.37
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126063697
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
methyl (6S)-6-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183629
methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 60586226
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794

Frequently Asked Questions

What is the IUPAC name of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide (CID 143287309) is N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide is O=Cc1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is UTJODFWMUJBJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c20-9-14-13-3-1-2-4-15(13)25-17(14)18-16(21)10-24-12-7-5-11(6-8-12)19(22)23/h5-9H,1-4,10H2,(H,18,21).
What are the key properties of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide?
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 360.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 143287309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).