(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C17H17N3O3S — CID 41357240

IUPAC(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])[C@@H]1Cc2ccccc2S1
InChIInChI=1S/C17H17N3O3S/c21-17(16-11-12-5-1-4-8-15(12)24-16)19-10-9-18-13-6-2-3-7-14(13)20(22)23/h1-8,16,18H,9-11H2,(H,19,21)/t16-/m0/s1
InChIKeyVFPXWOZIQWAMOR-INIZCTEOSA-N
MW343.41 g/mol
LogP2.84
Rot. Bonds6

About (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 41357240) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID41357240
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])[C@@H]1Cc2ccccc2S1
InChIInChI=1S/C17H17N3O3S/c21-17(16-11-12-5-1-4-8-15(12)24-16)19-10-9-18-13-6-2-3-7-14(13)20(22)23/h1-8,16,18H,9-11H2,(H,19,21)/t16-/m0/s1
InChIKeyVFPXWOZIQWAMOR-INIZCTEOSA-N
XLogP2.84
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
(3R)-1-cyclopropyl-N-[2-(2-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94074863
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 26015643
1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
CID 9278907

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 41357240) is (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])[C@@H]1Cc2ccccc2S1.
What is the InChIKey of (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is VFPXWOZIQWAMOR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-17(16-11-12-5-1-4-8-15(12)24-16)19-10-9-18-13-6-2-3-7-14(13)20(22)23/h1-8,16,18H,9-11H2,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41357240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).