CID 177488912

C33H33N2OS — CID 177488912

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccsc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(C(C)(C)C)c1[O]
InChIInChI=1S/C33H33N2OS/c1-32(2,3)25-19-23(20-26(29(25)36)33(4,5)6)24-17-18-37-30(24)31-34-27(21-13-9-7-10-14-21)28(35-31)22-15-11-8-12-16-22/h7-20H,1-6H3,(H,34,35)
InChIKeyXSNYZKONHTXCTR-UHFFFAOYSA-N
MW505.71 g/mol
LogP9.88
Rot. Bonds4

About CID 177488912

CID 177488912 (PubChem CID 177488912) has the molecular formula C33H33N2OS and a molecular weight of 505.71 g/mol.

Molecular Properties

Compound NameCID 177488912
PubChem CID177488912
Molecular FormulaC33H33N2OS
Molecular Weight505.71 g/mol
Exact Mass505.23
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccsc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(C(C)(C)C)c1[O]
InChIInChI=1S/C33H33N2OS/c1-32(2,3)25-19-23(20-26(29(25)36)33(4,5)6)24-17-18-37-30(24)31-34-27(21-13-9-7-10-14-21)28(35-31)22-15-11-8-12-16-22/h7-20H,1-6H3,(H,34,35)
InChIKeyXSNYZKONHTXCTR-UHFFFAOYSA-N
XLogP9.88
TPSA48.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177488912?
The IUPAC name of CID 177488912 (CID 177488912) is not available.
What is the SMILES notation for CID 177488912?
The canonical SMILES for CID 177488912 is CC(C)(C)c1cc(-c2ccsc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(C(C)(C)C)c1[O].
What is the InChIKey of CID 177488912?
The InChIKey is XSNYZKONHTXCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2OS/c1-32(2,3)25-19-23(20-26(29(25)36)33(4,5)6)24-17-18-37-30(24)31-34-27(21-13-9-7-10-14-21)28(35-31)22-15-11-8-12-16-22/h7-20H,1-6H3,(H,34,35).
What are the key properties of CID 177488912?
CID 177488912 has a molecular weight of 505.71 g/mol, XLogP of 9.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177488912 is sourced from PubChem (CID 177488912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).