CID 90695233

C21H13N2O4S- — CID 90695233

IUPAC—
SMILESO=C(O)c1cccc(C#Cc2cncc(C(=O)/N=[S-](=O)/c3ccccc3)c2)c1
InChIInChI=1S/C21H13N2O4S/c24-20(23-28(27)19-7-2-1-3-8-19)18-12-16(13-22-14-18)10-9-15-5-4-6-17(11-15)21(25)26/h1-8,11-14H,(H,25,26)/q-1
InChIKeyUNLJRCONMFQPLI-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.53
Rot. Bonds3

About CID 90695233

CID 90695233 (PubChem CID 90695233) has the molecular formula C21H13N2O4S- and a molecular weight of 389.41 g/mol.

Molecular Properties

Compound NameCID 90695233
PubChem CID90695233
Molecular FormulaC21H13N2O4S-
Molecular Weight389.41 g/mol
Exact Mass389.06
IUPAC Name—
SMILESO=C(O)c1cccc(C#Cc2cncc(C(=O)/N=[S-](=O)/c3ccccc3)c2)c1
InChIInChI=1S/C21H13N2O4S/c24-20(23-28(27)19-7-2-1-3-8-19)18-12-16(13-22-14-18)10-9-15-5-4-6-17(11-15)21(25)26/h1-8,11-14H,(H,25,26)/q-1
InChIKeyUNLJRCONMFQPLI-UHFFFAOYSA-N
XLogP3.53
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 91169289
CID 91169289
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CID 160526490
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CID 89162625
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952432
CID 89050716
CID 89050716
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248568
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165258
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248784
2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid
CID 87248749
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid
CID 169273165
3-(2-phenylethynyl)benzoate
CID 6994341

Frequently Asked Questions

What is the IUPAC name of CID 90695233?
The IUPAC name of CID 90695233 (CID 90695233) is not available.
What is the SMILES notation for CID 90695233?
The canonical SMILES for CID 90695233 is O=C(O)c1cccc(C#Cc2cncc(C(=O)/N=[S-](=O)/c3ccccc3)c2)c1.
What is the InChIKey of CID 90695233?
The InChIKey is UNLJRCONMFQPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N2O4S/c24-20(23-28(27)19-7-2-1-3-8-19)18-12-16(13-22-14-18)10-9-15-5-4-6-17(11-15)21(25)26/h1-8,11-14H,(H,25,26)/q-1.
What are the key properties of CID 90695233?
CID 90695233 has a molecular weight of 389.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90695233 is sourced from PubChem (CID 90695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).