CID 7096564

C24H21N2O3S+ — CID 7096564

IUPAC—
SMILESC[NH+]1C[C@@H](c2cccs2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C24H20N2O3S/c1-26-13-17(20-11-6-12-30-20)23(14-29-19-10-5-2-7-15(19)21(23)27)24(26)16-8-3-4-9-18(16)25-22(24)28/h2-12,17H,13-14H2,1H3,(H,25,28)/p+1/t17-,23-,24-/m0/s1
InChIKeyKREXOOXCKFMSFM-DPSWKAHMSA-O
MW417.51 g/mol
LogP2.47
Rot. Bonds1

About CID 7096564

CID 7096564 (PubChem CID 7096564) has the molecular formula C24H21N2O3S+ and a molecular weight of 417.51 g/mol.

Molecular Properties

Compound NameCID 7096564
PubChem CID7096564
Molecular FormulaC24H21N2O3S+
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC Name—
SMILESC[NH+]1C[C@@H](c2cccs2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C24H20N2O3S/c1-26-13-17(20-11-6-12-30-20)23(14-29-19-10-5-2-7-15(19)21(23)27)24(26)16-8-3-4-9-18(16)25-22(24)28/h2-12,17H,13-14H2,1H3,(H,25,28)/p+1/t17-,23-,24-/m0/s1
InChIKeyKREXOOXCKFMSFM-DPSWKAHMSA-O
XLogP2.47
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 7096564?
The IUPAC name of CID 7096564 (CID 7096564) is not available.
What is the SMILES notation for CID 7096564?
The canonical SMILES for CID 7096564 is C[NH+]1C[C@@H](c2cccs2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 7096564?
The InChIKey is KREXOOXCKFMSFM-DPSWKAHMSA-O. The full InChI is InChI=1S/C24H20N2O3S/c1-26-13-17(20-11-6-12-30-20)23(14-29-19-10-5-2-7-15(19)21(23)27)24(26)16-8-3-4-9-18(16)25-22(24)28/h2-12,17H,13-14H2,1H3,(H,25,28)/p+1/t17-,23-,24-/m0/s1.
What are the key properties of CID 7096564?
CID 7096564 has a molecular weight of 417.51 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 7096564 is sourced from PubChem (CID 7096564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).