CID 57395876

C29H25ClN2O4S — CID 57395876

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-10-17-13-28(26(33)19(17)12-24(23)36-2)25(16-6-4-3-5-7-16)22-14-37-15-32(22)29(28)20-11-18(30)8-9-21(20)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
InChIKeyRBPDBIRGGUXMDK-UHFFFAOYSA-N
MW533.05 g/mol
LogP5.10
Rot. Bonds3

About CID 57395876

CID 57395876 (PubChem CID 57395876) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol.

Molecular Properties

Compound NameCID 57395876
PubChem CID57395876
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-10-17-13-28(26(33)19(17)12-24(23)36-2)25(16-6-4-3-5-7-16)22-14-37-15-32(22)29(28)20-11-18(30)8-9-21(20)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
InChIKeyRBPDBIRGGUXMDK-UHFFFAOYSA-N
XLogP5.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 57395876?
The IUPAC name of CID 57395876 (CID 57395876) is not available.
What is the SMILES notation for CID 57395876?
The canonical SMILES for CID 57395876 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 57395876?
The InChIKey is RBPDBIRGGUXMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-35-23-10-17-13-28(26(33)19(17)12-24(23)36-2)25(16-6-4-3-5-7-16)22-14-37-15-32(22)29(28)20-11-18(30)8-9-21(20)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34).
What are the key properties of CID 57395876?
CID 57395876 has a molecular weight of 533.05 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57395876 is sourced from PubChem (CID 57395876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).