[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate

C28H30N2O4S2 — CID 19001324

IUPAC[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate
SMILESCC1SC2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1(C)COS(C)(=O)=O
InChIInChI=1S/C28H30N2O4S2/c1-20-27(2,19-34-36(3,32)33)30-25(31)24(26(30)35-20)29-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24,26,29H,19H2,1-3H3
InChIKeyVTNSGALGMQIYCC-UHFFFAOYSA-N
MW522.69 g/mol
LogP3.98
Rot. Bonds8

About [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate

[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate (PubChem CID 19001324) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate
PubChem CID19001324
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Name[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate
SMILESCC1SC2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1(C)COS(C)(=O)=O
InChIInChI=1S/C28H30N2O4S2/c1-20-27(2,19-34-36(3,32)33)30-25(31)24(26(30)35-20)29-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24,26,29H,19H2,1-3H3
InChIKeyVTNSGALGMQIYCC-UHFFFAOYSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate?
The IUPAC name of [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate (CID 19001324) is [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate?
The canonical SMILES for [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate is CC1SC2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1(C)COS(C)(=O)=O.
What is the InChIKey of [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate?
The InChIKey is VTNSGALGMQIYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-20-27(2,19-34-36(3,32)33)30-25(31)24(26(30)35-20)29-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24,26,29H,19H2,1-3H3.
What are the key properties of [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate?
[2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate has a molecular weight of 522.69 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 19001324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).