5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide

C16H17N3O5S2 — CID 70911759

IUPAC5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)sc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S2/c1-17-15(20)13-10-14(25-16(13)19(21)22)11-2-4-12(5-3-11)18-6-8-26(23,24)9-7-18/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeyNEUDKLZRWANCMZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.92
Rot. Bonds4

About 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide

5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide (PubChem CID 70911759) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide
PubChem CID70911759
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)sc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S2/c1-17-15(20)13-10-14(25-16(13)19(21)22)11-2-4-12(5-3-11)18-6-8-26(23,24)9-7-18/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeyNEUDKLZRWANCMZ-UHFFFAOYSA-N
XLogP1.92
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide?
The IUPAC name of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide (CID 70911759) is 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide.
What is the SMILES notation for 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide?
The canonical SMILES for 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide is CNC(=O)c1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)sc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide?
The InChIKey is NEUDKLZRWANCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-17-15(20)13-10-14(25-16(13)19(21)22)11-2-4-12(5-3-11)18-6-8-26(23,24)9-7-18/h2-5,10H,6-9H2,1H3,(H,17,20).
What are the key properties of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide?
5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methyl-2-nitrothiophene-3-carboxamide is sourced from PubChem (CID 70911759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).