CID 57401096

C29H25ClN2O4S — CID 57401096

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-11-16-13-28(26(33)18(16)12-24(23)36-2)25(17-7-3-5-9-20(17)30)22-14-37-15-32(22)29(28)19-8-4-6-10-21(19)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
InChIKeyWLVHQLRRTANDNL-UHFFFAOYSA-N
MW533.05 g/mol
LogP5.10
Rot. Bonds3

About CID 57401096

CID 57401096 (PubChem CID 57401096) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol.

Molecular Properties

Compound NameCID 57401096
PubChem CID57401096
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-11-16-13-28(26(33)18(16)12-24(23)36-2)25(17-7-3-5-9-20(17)30)22-14-37-15-32(22)29(28)19-8-4-6-10-21(19)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
InChIKeyWLVHQLRRTANDNL-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 57401096?
The IUPAC name of CID 57401096 (CID 57401096) is not available.
What is the SMILES notation for CID 57401096?
The canonical SMILES for CID 57401096 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C2CSCN2C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 57401096?
The InChIKey is WLVHQLRRTANDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-35-23-11-16-13-28(26(33)18(16)12-24(23)36-2)25(17-7-3-5-9-20(17)30)22-14-37-15-32(22)29(28)19-8-4-6-10-21(19)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34).
What are the key properties of CID 57401096?
CID 57401096 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 57401096 is sourced from PubChem (CID 57401096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).