CID 57392363

C31H29ClN2O6S — CID 57392363

IUPAC—
SMILESCOc1ccc(C2C3CSCN3C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIInChI=1S/C31H29ClN2O6S/c1-37-23-8-5-16(9-24(23)38-2)27-22-14-41-15-34(22)31(20-11-18(32)6-7-21(20)33-29(31)36)30(27)13-17-10-25(39-3)26(40-4)12-19(17)28(30)35/h5-12,22,27H,13-15H2,1-4H3,(H,33,36)
InChIKeyKKHDCFIRNGTLJP-UHFFFAOYSA-N
MW593.10 g/mol
LogP5.12
Rot. Bonds5

About CID 57392363

CID 57392363 (PubChem CID 57392363) has the molecular formula C31H29ClN2O6S and a molecular weight of 593.10 g/mol.

Molecular Properties

Compound NameCID 57392363
PubChem CID57392363
Molecular FormulaC31H29ClN2O6S
Molecular Weight593.10 g/mol
Exact Mass592.14
IUPAC Name—
SMILESCOc1ccc(C2C3CSCN3C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIInChI=1S/C31H29ClN2O6S/c1-37-23-8-5-16(9-24(23)38-2)27-22-14-41-15-34(22)31(20-11-18(32)6-7-21(20)33-29(31)36)30(27)13-17-10-25(39-3)26(40-4)12-19(17)28(30)35/h5-12,22,27H,13-15H2,1-4H3,(H,33,36)
InChIKeyKKHDCFIRNGTLJP-UHFFFAOYSA-N
XLogP5.12
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 57392363?
The IUPAC name of CID 57392363 (CID 57392363) is not available.
What is the SMILES notation for CID 57392363?
The canonical SMILES for CID 57392363 is COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC.
What is the InChIKey of CID 57392363?
The InChIKey is KKHDCFIRNGTLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O6S/c1-37-23-8-5-16(9-24(23)38-2)27-22-14-41-15-34(22)31(20-11-18(32)6-7-21(20)33-29(31)36)30(27)13-17-10-25(39-3)26(40-4)12-19(17)28(30)35/h5-12,22,27H,13-15H2,1-4H3,(H,33,36).
What are the key properties of CID 57392363?
CID 57392363 has a molecular weight of 593.10 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57392363 is sourced from PubChem (CID 57392363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).