N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide

C17H18N2O5S2 — CID 2986886

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide
SMILESCc1ccsc1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O5S2/c1-12-6-8-25-16(12)10-18(15-7-9-26(23,24)11-15)17(20)13-2-4-14(5-3-13)19(21)22/h2-6,8,15H,7,9-11H2,1H3
InChIKeyYYXIHAJBWYUHTG-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.79
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide

N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide (PubChem CID 2986886) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide
PubChem CID2986886
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide
SMILESCc1ccsc1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O5S2/c1-12-6-8-25-16(12)10-18(15-7-9-26(23,24)11-15)17(20)13-2-4-14(5-3-13)19(21)22/h2-6,8,15H,7,9-11H2,1H3
InChIKeyYYXIHAJBWYUHTG-UHFFFAOYSA-N
XLogP2.79
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.79
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)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide (CID 2986886) is N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide is Cc1ccsc1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide?
The InChIKey is YYXIHAJBWYUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-12-6-8-25-16(12)10-18(15-7-9-26(23,24)11-15)17(20)13-2-4-14(5-3-13)19(21)22/h2-6,8,15H,7,9-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide?
N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide has a molecular weight of 394.47 g/mol, XLogP of 2.79, 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)-N-[(3-methylthiophen-2-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 2986886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).