[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C13H16N4O7S2 — CID 123916415

IUPAC[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCC(C)C(=O)NNC(=O)C1c2sccc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H16N4O7S2/c1-6(2)11(18)14-15-12(19)9-10-7(3-4-25-10)8-5-16(9)13(20)17(8)24-26(21,22)23/h3-4,6,8-9H,5H2,1-2H3,(H,14,18)(H,15,19)(H,21,22,23)
InChIKeyUPISPBKGMOFMMB-UHFFFAOYSA-N
MW404.43 g/mol
LogP0.12
Rot. Bonds4

About [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 123916415) has the molecular formula C13H16N4O7S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID123916415
Molecular FormulaC13H16N4O7S2
Molecular Weight404.43 g/mol
Exact Mass404.05
IUPAC Name[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCC(C)C(=O)NNC(=O)C1c2sccc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H16N4O7S2/c1-6(2)11(18)14-15-12(19)9-10-7(3-4-25-10)8-5-16(9)13(20)17(8)24-26(21,22)23/h3-4,6,8-9H,5H2,1-2H3,(H,14,18)(H,15,19)(H,21,22,23)
InChIKeyUPISPBKGMOFMMB-UHFFFAOYSA-N
XLogP0.12
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 69345943
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 90423088
tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
CID 69346813
[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90422573
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90422623
[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate
CID 90422878
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
CID 162464758
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 123412641
(1S,8R)-4-(ethylcarbamoyloxy)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149481
10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69372324

Frequently Asked Questions

What is the IUPAC name of [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 123916415) is [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CC(C)C(=O)NNC(=O)C1c2sccc2C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is UPISPBKGMOFMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7S2/c1-6(2)11(18)14-15-12(19)9-10-7(3-4-25-10)8-5-16(9)13(20)17(8)24-26(21,22)23/h3-4,6,8-9H,5H2,1-2H3,(H,14,18)(H,15,19)(H,21,22,23).
What are the key properties of [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 404.43 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 123916415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).