CID 102235697

C28H26N2O2S — CID 102235697

IUPAC—
SMILESCc1ccc(N2N=C(c3ccccc3)S[C@]23Oc2ccccc2C(=O)C32CCCCC2)cc1
InChIInChI=1S/C28H26N2O2S/c1-20-14-16-22(17-15-20)30-28(33-26(29-30)21-10-4-2-5-11-21)27(18-8-3-9-19-27)25(31)23-12-6-7-13-24(23)32-28/h2,4-7,10-17H,3,8-9,18-19H2,1H3/t28-/m0/s1
InChIKeySSEYLCUYWFKYSO-NDEPHWFRSA-N
MW454.60 g/mol
LogP6.79
Rot. Bonds2

About CID 102235697

CID 102235697 (PubChem CID 102235697) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol.

Molecular Properties

Compound NameCID 102235697
PubChem CID102235697
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name—
SMILESCc1ccc(N2N=C(c3ccccc3)S[C@]23Oc2ccccc2C(=O)C32CCCCC2)cc1
InChIInChI=1S/C28H26N2O2S/c1-20-14-16-22(17-15-20)30-28(33-26(29-30)21-10-4-2-5-11-21)27(18-8-3-9-19-27)25(31)23-12-6-7-13-24(23)32-28/h2,4-7,10-17H,3,8-9,18-19H2,1H3/t28-/m0/s1
InChIKeySSEYLCUYWFKYSO-NDEPHWFRSA-N
XLogP6.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 102235697?
The IUPAC name of CID 102235697 (CID 102235697) is not available.
What is the SMILES notation for CID 102235697?
The canonical SMILES for CID 102235697 is Cc1ccc(N2N=C(c3ccccc3)S[C@]23Oc2ccccc2C(=O)C32CCCCC2)cc1.
What is the InChIKey of CID 102235697?
The InChIKey is SSEYLCUYWFKYSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-20-14-16-22(17-15-20)30-28(33-26(29-30)21-10-4-2-5-11-21)27(18-8-3-9-19-27)25(31)23-12-6-7-13-24(23)32-28/h2,4-7,10-17H,3,8-9,18-19H2,1H3/t28-/m0/s1.
What are the key properties of CID 102235697?
CID 102235697 has a molecular weight of 454.60 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102235697 is sourced from PubChem (CID 102235697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).