CID 6331714

C16H17KN3O7S — CID 6331714

IUPAC—
SMILESCC1(C)SC2C(NC(=O)COc3ccc([N+](=O)[O-])cc3)C(=O)N2C1C(=O)O.[K]
InChIInChI=1S/C16H17N3O7S.K/c1-16(2)12(15(22)23)18-13(21)11(14(18)27-16)17-10(20)7-26-9-5-3-8(4-6-9)19(24)25;/h3-6,11-12,14H,7H2,1-2H3,(H,17,20)(H,22,23);
InChIKeyYZOABXPTHGNFCY-UHFFFAOYSA-N
MW434.49 g/mol
LogP0.22
Rot. Bonds6

About CID 6331714

CID 6331714 (PubChem CID 6331714) has the molecular formula C16H17KN3O7S and a molecular weight of 434.49 g/mol.

Molecular Properties

Compound NameCID 6331714
PubChem CID6331714
Molecular FormulaC16H17KN3O7S
Molecular Weight434.49 g/mol
Exact Mass434.04
IUPAC Name—
SMILESCC1(C)SC2C(NC(=O)COc3ccc([N+](=O)[O-])cc3)C(=O)N2C1C(=O)O.[K]
InChIInChI=1S/C16H17N3O7S.K/c1-16(2)12(15(22)23)18-13(21)11(14(18)27-16)17-10(20)7-26-9-5-3-8(4-6-9)19(24)25;/h3-6,11-12,14H,7H2,1-2H3,(H,17,20)(H,22,23);
InChIKeyYZOABXPTHGNFCY-UHFFFAOYSA-N
XLogP0.22
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.22
H-Bond Donors ≤ 52
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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Related Compounds

(2S,5R,6S)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13051369
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
N,N'-dibenzylethane-1,2-diamine;bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid);octahydrate
CID 86278240
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54191336
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57239296
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
[3-carboxy-2-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxypropyl]-trimethylazanium
CID 170455580
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573

Frequently Asked Questions

What is the IUPAC name of CID 6331714?
The IUPAC name of CID 6331714 (CID 6331714) is not available.
What is the SMILES notation for CID 6331714?
The canonical SMILES for CID 6331714 is CC1(C)SC2C(NC(=O)COc3ccc([N+](=O)[O-])cc3)C(=O)N2C1C(=O)O.[K].
What is the InChIKey of CID 6331714?
The InChIKey is YZOABXPTHGNFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S.K/c1-16(2)12(15(22)23)18-13(21)11(14(18)27-16)17-10(20)7-26-9-5-3-8(4-6-9)19(24)25;/h3-6,11-12,14H,7H2,1-2H3,(H,17,20)(H,22,23);.
What are the key properties of CID 6331714?
CID 6331714 has a molecular weight of 434.49 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331714 is sourced from PubChem (CID 6331714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).