CID 87689938

C16H16AsN2O2S — CID 87689938

IUPAC—
SMILESCOc1ccc2c(=O)cc(-c3csc([As]C(C)C)n3)[nH]c2c1
InChIInChI=1S/C16H16AsN2O2S/c1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h4-9H,1-3H3,(H,18,20)
InChIKeyCPRKZZBNNHOSSZ-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.82
Rot. Bonds4

About CID 87689938

CID 87689938 (PubChem CID 87689938) has the molecular formula C16H16AsN2O2S and a molecular weight of 375.31 g/mol.

Molecular Properties

Compound NameCID 87689938
PubChem CID87689938
Molecular FormulaC16H16AsN2O2S
Molecular Weight375.31 g/mol
Exact Mass375.01
IUPAC Name—
SMILESCOc1ccc2c(=O)cc(-c3csc([As]C(C)C)n3)[nH]c2c1
InChIInChI=1S/C16H16AsN2O2S/c1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h4-9H,1-3H3,(H,18,20)
InChIKeyCPRKZZBNNHOSSZ-UHFFFAOYSA-N
XLogP2.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxy-1H-quinolin-4-one
CID 88978515
7-methoxy-2-(6-methyl-2-pyridinyl)-1H-quinolin-4-one
CID 23003026
7-methoxy-2-[5-(propan-2-ylamino)-1H-pyrazol-4-yl]-1H-quinolin-4-one
CID 68723516
7-methoxy-2-(5-propan-2-ylimino-4H-1,4-thiazin-3-yl)-1H-quinolin-4-one
CID 143362238
2-cyclohexa-1,5-dien-1-yl-7-methoxy-1H-quinolin-4-one;ethane
CID 142258421
2-acetyl-7-methoxy-1H-quinolin-4-one
CID 59108287
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
6-methoxy-2-thiophen-2-yl-1H-quinolin-4-one
CID 24903566
7-methoxy-2-(5-methyl-2H-1,3,4-oxadiazol-5-yl)-1H-quinolin-4-one
CID 141027507
cyclopentyl N-(3,3-dimethylbutan-2-yl)carbamate;1-formylpyrrolidine-2-carboxamide;N-[4-(7-methoxy-4-oxo-1H-quinolin-2-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;methyl 2-ethenylcyclopropane-1-carboxylate
CID 142269550
N-[4-(7-methoxy-8-methyl-4-oxo-1H-quinolin-2-yl)-1,3-thiazol-2-yl]acetamide
CID 89323595
7-methoxy-1H-3,1-benzoxazine-2,4-dione
CID 14381997

Frequently Asked Questions

What is the IUPAC name of CID 87689938?
The IUPAC name of CID 87689938 (CID 87689938) is not available.
What is the SMILES notation for CID 87689938?
The canonical SMILES for CID 87689938 is COc1ccc2c(=O)cc(-c3csc([As]C(C)C)n3)[nH]c2c1.
What is the InChIKey of CID 87689938?
The InChIKey is CPRKZZBNNHOSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16AsN2O2S/c1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h4-9H,1-3H3,(H,18,20).
What are the key properties of CID 87689938?
CID 87689938 has a molecular weight of 375.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87689938 is sourced from PubChem (CID 87689938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).