CID 118592407

C25H27IN4O2S — CID 118592407

IUPAC—
SMILESCC#Cc1csc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OI)CC2)C3)n1
InChIInChI=1S/C25H27IN4O2S/c1-4-5-18-14-33-21(28-18)16-6-7-17-13-24(10-8-19(32-26)9-11-24)25(20(17)12-16)22(31)30(15(2)3)23(27)29-25/h6-7,12,14-15,19H,8-11,13H2,1-3H3,(H2,27,29)
InChIKeyRBXUGOIETIHVQV-UHFFFAOYSA-N
MW574.49 g/mol
LogP4.79
Rot. Bonds3

About CID 118592407

CID 118592407 (PubChem CID 118592407) has the molecular formula C25H27IN4O2S and a molecular weight of 574.49 g/mol.

Molecular Properties

Compound NameCID 118592407
PubChem CID118592407
Molecular FormulaC25H27IN4O2S
Molecular Weight574.49 g/mol
Exact Mass574.09
IUPAC Name—
SMILESCC#Cc1csc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OI)CC2)C3)n1
InChIInChI=1S/C25H27IN4O2S/c1-4-5-18-14-33-21(28-18)16-6-7-17-13-24(10-8-19(32-26)9-11-24)25(20(17)12-16)22(31)30(15(2)3)23(27)29-25/h6-7,12,14-15,19H,8-11,13H2,1-3H3,(H2,27,29)
InChIKeyRBXUGOIETIHVQV-UHFFFAOYSA-N
XLogP4.79
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118592407?
The IUPAC name of CID 118592407 (CID 118592407) is not available.
What is the SMILES notation for CID 118592407?
The canonical SMILES for CID 118592407 is CC#Cc1csc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OI)CC2)C3)n1.
What is the InChIKey of CID 118592407?
The InChIKey is RBXUGOIETIHVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN4O2S/c1-4-5-18-14-33-21(28-18)16-6-7-17-13-24(10-8-19(32-26)9-11-24)25(20(17)12-16)22(31)30(15(2)3)23(27)29-25/h6-7,12,14-15,19H,8-11,13H2,1-3H3,(H2,27,29).
What are the key properties of CID 118592407?
CID 118592407 has a molecular weight of 574.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118592407 is sourced from PubChem (CID 118592407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).