(4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone

C18H14N2O2S — CID 135871524

IUPAC(4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cncc(-c3ccc(S)cc3)n2)cc1
InChIInChI=1S/C18H14N2O2S/c1-22-14-6-2-13(3-7-14)18(21)17-11-19-10-16(20-17)12-4-8-15(23)9-5-12/h2-11,23H,1H3
InChIKeyDGXKNLLGRXOAOO-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.67
Rot. Bonds4

About (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone

(4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone (PubChem CID 135871524) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone
PubChem CID135871524
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cncc(-c3ccc(S)cc3)n2)cc1
InChIInChI=1S/C18H14N2O2S/c1-22-14-6-2-13(3-7-14)18(21)17-11-19-10-16(20-17)12-4-8-15(23)9-5-12/h2-11,23H,1H3
InChIKeyDGXKNLLGRXOAOO-UHFFFAOYSA-N
XLogP3.67
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methoxybenzoyl)-3-pyridinyl]-(4-methoxyphenyl)methanone
CID 102584961
methyl 6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylate
CID 167450862
N-[(E)-(4-chlorophenyl)methylideneamino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 167450793
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
methyl 6-(3-methoxyphenyl)pyrazine-2-carboxylate
CID 167450731
6-(4-methoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 167450912
N-[(E)-(2-bromophenyl)methylideneamino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 167450631
N'-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)pyrazine-2-carbohydrazide
CID 175559847
3-(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 15906060
(5-fluoro-2-pyridinyl)-(4-methoxyphenyl)methanone
CID 79723230
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]benzamide
CID 6482931

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone (CID 135871524) is (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone is COc1ccc(C(=O)c2cncc(-c3ccc(S)cc3)n2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone?
The InChIKey is DGXKNLLGRXOAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-22-14-6-2-13(3-7-14)18(21)17-11-19-10-16(20-17)12-4-8-15(23)9-5-12/h2-11,23H,1H3.
What are the key properties of (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone?
(4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone has a molecular weight of 322.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[6-(4-sulfanylphenyl)pyrazin-2-yl]methanone is sourced from PubChem (CID 135871524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).