N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide

C16H16N2O5S2 — CID 2946522

IUPACN-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16N2O5S2/c19-16(12-3-5-13(6-4-12)18(20)21)17(10-15-2-1-8-24-15)14-7-9-25(22,23)11-14/h1-6,8,14H,7,9-11H2
InChIKeyKDQHERDIKQCBJO-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.49
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide

N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 2946522) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID2946522
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16N2O5S2/c19-16(12-3-5-13(6-4-12)18(20)21)17(10-15-2-1-8-24-15)14-7-9-25(22,23)11-14/h1-6,8,14H,7,9-11H2
InChIKeyKDQHERDIKQCBJO-UHFFFAOYSA-N
XLogP2.49
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 2946522) is N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is KDQHERDIKQCBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c19-16(12-3-5-13(6-4-12)18(20)21)17(10-15-2-1-8-24-15)14-7-9-25(22,23)11-14/h1-6,8,14H,7,9-11H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 380.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 2946522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).