CID 70701359

C22H20N2O4S2 — CID 70701359

IUPAC—
SMILESCOc1cccc(CNc2ccc([S+](=O)([O-])Nc3cc4ccccc4s3)cc2)c1O
InChIInChI=1S/C22H20N2O4S2/c1-28-19-7-4-6-16(22(19)25)14-23-17-9-11-18(12-10-17)30(26,27)24-21-13-15-5-2-3-8-20(15)29-21/h2-13H,14H2,1H3,(H3-,23,24,25,26,27)
InChIKeyTUXLMGBUIPGJPP-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.24
Rot. Bonds7

About CID 70701359

CID 70701359 (PubChem CID 70701359) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol.

Molecular Properties

Compound NameCID 70701359
PubChem CID70701359
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name—
SMILESCOc1cccc(CNc2ccc([S+](=O)([O-])Nc3cc4ccccc4s3)cc2)c1O
InChIInChI=1S/C22H20N2O4S2/c1-28-19-7-4-6-16(22(19)25)14-23-17-9-11-18(12-10-17)30(26,27)24-21-13-15-5-2-3-8-20(15)29-21/h2-13H,14H2,1H3,(H3-,23,24,25,26,27)
InChIKeyTUXLMGBUIPGJPP-UHFFFAOYSA-N
XLogP5.24
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70701359?
The IUPAC name of CID 70701359 (CID 70701359) is not available.
What is the SMILES notation for CID 70701359?
The canonical SMILES for CID 70701359 is COc1cccc(CNc2ccc([S+](=O)([O-])Nc3cc4ccccc4s3)cc2)c1O.
What is the InChIKey of CID 70701359?
The InChIKey is TUXLMGBUIPGJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-28-19-7-4-6-16(22(19)25)14-23-17-9-11-18(12-10-17)30(26,27)24-21-13-15-5-2-3-8-20(15)29-21/h2-13H,14H2,1H3,(H3-,23,24,25,26,27).
What are the key properties of CID 70701359?
CID 70701359 has a molecular weight of 440.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701359 is sourced from PubChem (CID 70701359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).