CID 57397657

C29H24ClFN2O4S — CID 57397657

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C29H24ClFN2O4S/c1-36-23-9-16-12-28(26(34)19(16)11-24(23)37-2)25(15-3-6-18(31)7-4-15)22-13-38-14-33(22)29(28)20-10-17(30)5-8-21(20)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35)
InChIKeyMQWRRSNPTMSQIY-UHFFFAOYSA-N
MW551.04 g/mol
LogP5.24
Rot. Bonds3

About CID 57397657

CID 57397657 (PubChem CID 57397657) has the molecular formula C29H24ClFN2O4S and a molecular weight of 551.04 g/mol.

Molecular Properties

Compound NameCID 57397657
PubChem CID57397657
Molecular FormulaC29H24ClFN2O4S
Molecular Weight551.04 g/mol
Exact Mass550.11
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C29H24ClFN2O4S/c1-36-23-9-16-12-28(26(34)19(16)11-24(23)37-2)25(15-3-6-18(31)7-4-15)22-13-38-14-33(22)29(28)20-10-17(30)5-8-21(20)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35)
InChIKeyMQWRRSNPTMSQIY-UHFFFAOYSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 57397657?
The IUPAC name of CID 57397657 (CID 57397657) is not available.
What is the SMILES notation for CID 57397657?
The canonical SMILES for CID 57397657 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 57397657?
The InChIKey is MQWRRSNPTMSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S/c1-36-23-9-16-12-28(26(34)19(16)11-24(23)37-2)25(15-3-6-18(31)7-4-15)22-13-38-14-33(22)29(28)20-10-17(30)5-8-21(20)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35).
What are the key properties of CID 57397657?
CID 57397657 has a molecular weight of 551.04 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57397657 is sourced from PubChem (CID 57397657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).