CID 123961266

C23H25N3OS — CID 123961266

IUPAC—
SMILESCC#Cc1ccc2c(c1)C1(N=C(N)c3nc(C)sc31)C1(CCC(OC)CC1)C2
InChIInChI=1S/C23H25N3OS/c1-4-5-15-6-7-16-13-22(10-8-17(27-3)9-11-22)23(18(16)12-15)20-19(21(24)26-23)25-14(2)28-20/h6-7,12,17H,8-11,13H2,1-3H3,(H2,24,26)
InChIKeyWZZNGWOBNJHHCW-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.92
Rot. Bonds1

About CID 123961266

CID 123961266 (PubChem CID 123961266) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol.

Molecular Properties

Compound NameCID 123961266
PubChem CID123961266
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name—
SMILESCC#Cc1ccc2c(c1)C1(N=C(N)c3nc(C)sc31)C1(CCC(OC)CC1)C2
InChIInChI=1S/C23H25N3OS/c1-4-5-15-6-7-16-13-22(10-8-17(27-3)9-11-22)23(18(16)12-15)20-19(21(24)26-23)25-14(2)28-20/h6-7,12,17H,8-11,13H2,1-3H3,(H2,24,26)
InChIKeyWZZNGWOBNJHHCW-UHFFFAOYSA-N
XLogP3.92
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123961266?
The IUPAC name of CID 123961266 (CID 123961266) is not available.
What is the SMILES notation for CID 123961266?
The canonical SMILES for CID 123961266 is CC#Cc1ccc2c(c1)C1(N=C(N)c3nc(C)sc31)C1(CCC(OC)CC1)C2.
What is the InChIKey of CID 123961266?
The InChIKey is WZZNGWOBNJHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-4-5-15-6-7-16-13-22(10-8-17(27-3)9-11-22)23(18(16)12-15)20-19(21(24)26-23)25-14(2)28-20/h6-7,12,17H,8-11,13H2,1-3H3,(H2,24,26).
What are the key properties of CID 123961266?
CID 123961266 has a molecular weight of 391.54 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123961266 is sourced from PubChem (CID 123961266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).