[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H18N2O5S — CID 4676158

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5S/c1-11(17(21)19-13-6-4-7-14(10-13)20(23)24)25-18(22)16-9-12-5-2-3-8-15(12)26-16/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,19,21)
InChIKeyQYBAJPYPIJCTBP-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.72
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4676158) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4676158
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5S/c1-11(17(21)19-13-6-4-7-14(10-13)20(23)24)25-18(22)16-9-12-5-2-3-8-15(12)26-16/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,19,21)
InChIKeyQYBAJPYPIJCTBP-UHFFFAOYSA-N
XLogP3.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16505572
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3965010
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2539723
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773779
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 46629518
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4676158) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is QYBAJPYPIJCTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-11(17(21)19-13-6-4-7-14(10-13)20(23)24)25-18(22)16-9-12-5-2-3-8-15(12)26-16/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,19,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4676158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).