(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide

C16H14N4O4S — CID 2377645

IUPAC(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2cccs2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4S/c1-9-13(14(19-16(22)17-9)12-6-3-7-25-12)15(21)18-10-4-2-5-11(8-10)20(23)24/h2-8,13-14H,1H2,(H,18,21)(H2,17,19,22)/t13-,14+/m1/s1
InChIKeyBAUUFFYNBWOUPS-KGLIPLIRSA-N
MW358.38 g/mol
LogP2.78
Rot. Bonds4

About (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide

(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 2377645) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
PubChem CID2377645
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2cccs2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4S/c1-9-13(14(19-16(22)17-9)12-6-3-7-25-12)15(21)18-10-4-2-5-11(8-10)20(23)24/h2-8,13-14H,1H2,(H,18,21)(H2,17,19,22)/t13-,14+/m1/s1
InChIKeyBAUUFFYNBWOUPS-KGLIPLIRSA-N
XLogP2.78
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2379759
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2429702
(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2382008
(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2471978
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2202631
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2389742
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide (CID 2377645) is (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@@H](c2cccs2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is BAUUFFYNBWOUPS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-9-13(14(19-16(22)17-9)12-6-3-7-25-12)15(21)18-10-4-2-5-11(8-10)20(23)24/h2-8,13-14H,1H2,(H,18,21)(H2,17,19,22)/t13-,14+/m1/s1.
What are the key properties of (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide?
(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2377645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).