CID 102235700

C25H26N2O4S — CID 102235700

IUPAC—
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(Oc3ccccc3C(=O)C23CCCCC3)S1
InChIInChI=1S/C25H26N2O4S/c1-3-30-23(29)22-26-27(18-13-11-17(2)12-14-18)25(32-22)24(15-7-4-8-16-24)21(28)19-9-5-6-10-20(19)31-25/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3/t25-/m0/s1
InChIKeySEAZHXCHHFSLEL-VWLOTQADSA-N
MW450.56 g/mol
LogP5.30
Rot. Bonds3

About CID 102235700

CID 102235700 (PubChem CID 102235700) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol.

Molecular Properties

Compound NameCID 102235700
PubChem CID102235700
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name—
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(Oc3ccccc3C(=O)C23CCCCC3)S1
InChIInChI=1S/C25H26N2O4S/c1-3-30-23(29)22-26-27(18-13-11-17(2)12-14-18)25(32-22)24(15-7-4-8-16-24)21(28)19-9-5-6-10-20(19)31-25/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3/t25-/m0/s1
InChIKeySEAZHXCHHFSLEL-VWLOTQADSA-N
XLogP5.30
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 102235700?
The IUPAC name of CID 102235700 (CID 102235700) is not available.
What is the SMILES notation for CID 102235700?
The canonical SMILES for CID 102235700 is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(Oc3ccccc3C(=O)C23CCCCC3)S1.
What is the InChIKey of CID 102235700?
The InChIKey is SEAZHXCHHFSLEL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-3-30-23(29)22-26-27(18-13-11-17(2)12-14-18)25(32-22)24(15-7-4-8-16-24)21(28)19-9-5-6-10-20(19)31-25/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3/t25-/m0/s1.
What are the key properties of CID 102235700?
CID 102235700 has a molecular weight of 450.56 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102235700 is sourced from PubChem (CID 102235700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).