CID 134809068

C21H18N4O3S — CID 134809068

IUPAC—
SMILESC[S+](=O)([O-])c1cccc(NC(=O)Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1
InChIInChI=1S/C21H18N4O3S/c1-29(27,28)18-6-2-5-17(10-18)25-20(26)9-16-13-24-21-19(16)8-15(12-23-21)14-4-3-7-22-11-14/h2-8,10-13H,9H2,1H3,(H2-,23,24,25,26,27,28)
InChIKeySCBZVVWYGKNFRL-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.42
Rot. Bonds5

About CID 134809068

CID 134809068 (PubChem CID 134809068) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol.

Molecular Properties

Compound NameCID 134809068
PubChem CID134809068
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name—
SMILESC[S+](=O)([O-])c1cccc(NC(=O)Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1
InChIInChI=1S/C21H18N4O3S/c1-29(27,28)18-6-2-5-17(10-18)25-20(26)9-16-13-24-21-19(16)8-15(12-23-21)14-4-3-7-22-11-14/h2-8,10-13H,9H2,1H3,(H2-,23,24,25,26,27,28)
InChIKeySCBZVVWYGKNFRL-UHFFFAOYSA-N
XLogP3.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 134809068 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 134809370
1-pyridin-4-yl-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086585
1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086684
ethane;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 144735542
N-[3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;methane
CID 162248609
4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 11953295
N-butyl-4-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide
CID 58086855
2-[5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806364
N-[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 46400273
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 72725029
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 134806025
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134808074

Frequently Asked Questions

What is the IUPAC name of CID 134809068?
The IUPAC name of CID 134809068 (CID 134809068) is not available.
What is the SMILES notation for CID 134809068?
The canonical SMILES for CID 134809068 is C[S+](=O)([O-])c1cccc(NC(=O)Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1.
What is the InChIKey of CID 134809068?
The InChIKey is SCBZVVWYGKNFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-29(27,28)18-6-2-5-17(10-18)25-20(26)9-16-13-24-21-19(16)8-15(12-23-21)14-4-3-7-22-11-14/h2-8,10-13H,9H2,1H3,(H2-,23,24,25,26,27,28).
What are the key properties of CID 134809068?
CID 134809068 has a molecular weight of 406.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809068 is sourced from PubChem (CID 134809068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).