CID 159601700

C11H13BClN2O3PS — CID 159601700

IUPAC—
SMILES[B]P(C)OC(=O)C1=C(/C=C/CCl)CSC2[C@H](N)C(=O)N12
InChIInChI=1S/C11H13BClN2O3PS/c1-19(12)18-11(17)8-6(3-2-4-13)5-20-10-7(14)9(16)15(8)10/h2-3,7,10H,4-5,14H2,1H3/b3-2+/t7-,10?,19?/m1/s1
InChIKeyBMYHZYKSFUBBLK-URSLHVLGSA-N
MW330.54 g/mol
LogP0.93
Rot. Bonds4

About CID 159601700

CID 159601700 (PubChem CID 159601700) has the molecular formula C11H13BClN2O3PS and a molecular weight of 330.54 g/mol.

Molecular Properties

Compound NameCID 159601700
PubChem CID159601700
Molecular FormulaC11H13BClN2O3PS
Molecular Weight330.54 g/mol
Exact Mass330.02
IUPAC Name—
SMILES[B]P(C)OC(=O)C1=C(/C=C/CCl)CSC2[C@H](N)C(=O)N12
InChIInChI=1S/C11H13BClN2O3PS/c1-19(12)18-11(17)8-6(3-2-4-13)5-20-10-7(14)9(16)15(8)10/h2-3,7,10H,4-5,14H2,1H3/b3-2+/t7-,10?,19?/m1/s1
InChIKeyBMYHZYKSFUBBLK-URSLHVLGSA-N
XLogP0.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 159601700 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl 7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14554270
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
CID 91281473
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
(6R,7R)-7-amino-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643831
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6R,7R)-7-amino-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 57151557
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452

Frequently Asked Questions

What is the IUPAC name of CID 159601700?
The IUPAC name of CID 159601700 (CID 159601700) is not available.
What is the SMILES notation for CID 159601700?
The canonical SMILES for CID 159601700 is [B]P(C)OC(=O)C1=C(/C=C/CCl)CSC2[C@H](N)C(=O)N12.
What is the InChIKey of CID 159601700?
The InChIKey is BMYHZYKSFUBBLK-URSLHVLGSA-N. The full InChI is InChI=1S/C11H13BClN2O3PS/c1-19(12)18-11(17)8-6(3-2-4-13)5-20-10-7(14)9(16)15(8)10/h2-3,7,10H,4-5,14H2,1H3/b3-2+/t7-,10?,19?/m1/s1.
What are the key properties of CID 159601700?
CID 159601700 has a molecular weight of 330.54 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159601700 is sourced from PubChem (CID 159601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).