CID 157264891

C18H21NO4S — CID 157264891

IUPAC—
SMILESCOC(=O)C12C3CC4C(C41)C32.COC(=O)C1=CC2C=CC1C2.N=S
InChIInChI=1S/2C9H10O2.HNS/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9;1-11-9(10)8-5-6-2-3-7(8)4-6;1-2/h3-7H,2H2,1H3;2-3,5-7H,4H2,1H3;1H
InChIKeyAXWOKHPNHIFWHL-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.26
Rot. Bonds2

About CID 157264891

CID 157264891 (PubChem CID 157264891) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol.

Molecular Properties

Compound NameCID 157264891
PubChem CID157264891
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name—
SMILESCOC(=O)C12C3CC4C(C41)C32.COC(=O)C1=CC2C=CC1C2.N=S
InChIInChI=1S/2C9H10O2.HNS/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9;1-11-9(10)8-5-6-2-3-7(8)4-6;1-2/h3-7H,2H2,1H3;2-3,5-7H,4H2,1H3;1H
InChIKeyAXWOKHPNHIFWHL-UHFFFAOYSA-N
XLogP2.26
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 157264891 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157264891?
The IUPAC name of CID 157264891 (CID 157264891) is not available.
What is the SMILES notation for CID 157264891?
The canonical SMILES for CID 157264891 is COC(=O)C12C3CC4C(C41)C32.COC(=O)C1=CC2C=CC1C2.N=S.
What is the InChIKey of CID 157264891?
The InChIKey is AXWOKHPNHIFWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2.HNS/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9;1-11-9(10)8-5-6-2-3-7(8)4-6;1-2/h3-7H,2H2,1H3;2-3,5-7H,4H2,1H3;1H.
What are the key properties of CID 157264891?
CID 157264891 has a molecular weight of 347.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157264891 is sourced from PubChem (CID 157264891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).