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

C21H23N3O7S2 — CID 2924144

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C21H23N3O7S2/c25-18(11-31-16-7-3-2-6-15(16)24(27)28)23-21-19(14-5-1-4-8-17(14)32-21)20(26)22-13-9-10-33(29,30)12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,26)(H,23,25)
InChIKeyUJXLEWQLSCXENY-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.47
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2924144) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2924144
Molecular FormulaC21H23N3O7S2
Molecular Weight493.56 g/mol
Exact Mass493.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C21H23N3O7S2/c25-18(11-31-16-7-3-2-6-15(16)24(27)28)23-21-19(14-5-1-4-8-17(14)32-21)20(26)22-13-9-10-33(29,30)12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,26)(H,23,25)
InChIKeyUJXLEWQLSCXENY-UHFFFAOYSA-N
XLogP2.47
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,1-dioxothiolan-3-yl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153558
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41034840
N-(1,1-dioxothiolan-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5005445
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3764371
2-benzamido-N-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012685
2-benzamido-N-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042694
2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923468
2-[(2-chlorobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35043981
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2924144) is N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UJXLEWQLSCXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S2/c25-18(11-31-16-7-3-2-6-15(16)24(27)28)23-21-19(14-5-1-4-8-17(14)32-21)20(26)22-13-9-10-33(29,30)12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,26)(H,23,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2924144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).