N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H23N3O5S — CID 126063697

IUPACN-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C24H23N3O5S/c28-21(15-32-18-12-10-17(11-13-18)27(30)31)26-24-22(19-8-4-5-9-20(19)33-24)23(29)25-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,25,29)(H,26,28)
InChIKeyVPPZWWQQEOJOCV-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.48
Rot. Bonds8

About N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126063697) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126063697
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C24H23N3O5S/c28-21(15-32-18-12-10-17(11-13-18)27(30)31)26-24-22(19-8-4-5-9-20(19)33-24)23(29)25-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,25,29)(H,26,28)
InChIKeyVPPZWWQQEOJOCV-UHFFFAOYSA-N
XLogP4.48
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide
CID 143287309
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101
N-benzyl-4-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 28639887
N-methyl-2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475042
2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22133063
N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559640
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966575

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126063697) is N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.
What is the InChIKey of N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VPPZWWQQEOJOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c28-21(15-32-18-12-10-17(11-13-18)27(30)31)26-24-22(19-8-4-5-9-20(19)33-24)23(29)25-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,25,29)(H,26,28).
What are the key properties of N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126063697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).