CID 134809148

C31H34N2O5S — CID 134809148

IUPAC—
SMILESCOc1cc2c(cc1CCc1ccccc1)N([S+](=O)([O-])c1ccc3c(c1)CCO3)CC21CCN(C(C)=O)CC1
InChIInChI=1S/C31H34N2O5S/c1-22(34)32-15-13-31(14-16-32)21-33(39(35,36)26-10-11-29-25(18-26)12-17-38-29)28-19-24(30(37-2)20-27(28)31)9-8-23-6-4-3-5-7-23/h3-7,10-11,18-20H,8-9,12-17,21H2,1-2H3
InChIKeyTUJQTSCRNRXWPI-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.72
Rot. Bonds6

About CID 134809148

CID 134809148 (PubChem CID 134809148) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol.

Molecular Properties

Compound NameCID 134809148
PubChem CID134809148
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Name—
SMILESCOc1cc2c(cc1CCc1ccccc1)N([S+](=O)([O-])c1ccc3c(c1)CCO3)CC21CCN(C(C)=O)CC1
InChIInChI=1S/C31H34N2O5S/c1-22(34)32-15-13-31(14-16-32)21-33(39(35,36)26-10-11-29-25(18-26)12-17-38-29)28-19-24(30(37-2)20-27(28)31)9-8-23-6-4-3-5-7-23/h3-7,10-11,18-20H,8-9,12-17,21H2,1-2H3
InChIKeyTUJQTSCRNRXWPI-UHFFFAOYSA-N
XLogP4.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 134809148 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 134809148?
The IUPAC name of CID 134809148 (CID 134809148) is not available.
What is the SMILES notation for CID 134809148?
The canonical SMILES for CID 134809148 is COc1cc2c(cc1CCc1ccccc1)N([S+](=O)([O-])c1ccc3c(c1)CCO3)CC21CCN(C(C)=O)CC1.
What is the InChIKey of CID 134809148?
The InChIKey is TUJQTSCRNRXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-22(34)32-15-13-31(14-16-32)21-33(39(35,36)26-10-11-29-25(18-26)12-17-38-29)28-19-24(30(37-2)20-27(28)31)9-8-23-6-4-3-5-7-23/h3-7,10-11,18-20H,8-9,12-17,21H2,1-2H3.
What are the key properties of CID 134809148?
CID 134809148 has a molecular weight of 546.69 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809148 is sourced from PubChem (CID 134809148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).