CID 57395875

C29H24Cl2N2O4S — CID 57395875

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C29H24Cl2N2O4S/c1-36-23-9-15-12-28(26(34)18(15)11-24(23)37-2)25(17-5-3-4-6-20(17)31)22-13-38-14-33(22)29(28)19-10-16(30)7-8-21(19)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35)
InChIKeyPOTLKKDIBKWYOU-UHFFFAOYSA-N
MW567.49 g/mol
LogP5.76
Rot. Bonds3

About CID 57395875

CID 57395875 (PubChem CID 57395875) has the molecular formula C29H24Cl2N2O4S and a molecular weight of 567.49 g/mol.

Molecular Properties

Compound NameCID 57395875
PubChem CID57395875
Molecular FormulaC29H24Cl2N2O4S
Molecular Weight567.49 g/mol
Exact Mass566.08
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C29H24Cl2N2O4S/c1-36-23-9-15-12-28(26(34)18(15)11-24(23)37-2)25(17-5-3-4-6-20(17)31)22-13-38-14-33(22)29(28)19-10-16(30)7-8-21(19)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35)
InChIKeyPOTLKKDIBKWYOU-UHFFFAOYSA-N
XLogP5.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 57395875?
The IUPAC name of CID 57395875 (CID 57395875) is not available.
What is the SMILES notation for CID 57395875?
The canonical SMILES for CID 57395875 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 57395875?
The InChIKey is POTLKKDIBKWYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4S/c1-36-23-9-15-12-28(26(34)18(15)11-24(23)37-2)25(17-5-3-4-6-20(17)31)22-13-38-14-33(22)29(28)19-10-16(30)7-8-21(19)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35).
What are the key properties of CID 57395875?
CID 57395875 has a molecular weight of 567.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57395875 is sourced from PubChem (CID 57395875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).