2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one

C24H19N3O2S — CID 87941308

IUPAC2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one
SMILESCOc1ccc(-c2cccs2)cc1C(=C=O)Cc1ccc(Nc2cnccn2)cc1
InChIInChI=1S/C24H19N3O2S/c1-29-22-9-6-18(23-3-2-12-30-23)14-21(22)19(16-28)13-17-4-7-20(8-5-17)27-24-15-25-10-11-26-24/h2-12,14-15H,13H2,1H3,(H,26,27)
InChIKeyZVRCXMKHLKGSEE-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.41
Rot. Bonds7

About 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one

2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one (PubChem CID 87941308) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one.

Molecular Properties

Compound Name2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one
PubChem CID87941308
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one
SMILESCOc1ccc(-c2cccs2)cc1C(=C=O)Cc1ccc(Nc2cnccn2)cc1
InChIInChI=1S/C24H19N3O2S/c1-29-22-9-6-18(23-3-2-12-30-23)14-21(22)19(16-28)13-17-4-7-20(8-5-17)27-24-15-25-10-11-26-24/h2-12,14-15H,13H2,1H3,(H,26,27)
InChIKeyZVRCXMKHLKGSEE-UHFFFAOYSA-N
XLogP5.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-1-en-1-one
CID 87941456
N-(4-methylphenyl)pyrazin-2-amine
CID 23073023
N-[4-[2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
CID 11575012
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 55643516
1-[(3,4-dimethoxyphenyl)methyl]-3-pyrazin-2-ylurea
CID 110492414
N-(3,4-dimethoxyphenyl)-4-thiophen-2-ylbenzamide
CID 1483506
N-[6-(3,4-dimethoxyanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113020133
1-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)ethanone
CID 58615731
N-[5-(2,5-dimethoxyanilino)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 113034634
2-methoxy-5-[(5-thiophen-2-yl-3-pyridinyl)methylsulfamoyl]benzamide
CID 91630724
3-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-enal
CID 73007166
2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 73038528

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one?
The IUPAC name of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one (CID 87941308) is 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one.
What is the SMILES notation for 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one?
The canonical SMILES for 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one is COc1ccc(-c2cccs2)cc1C(=C=O)Cc1ccc(Nc2cnccn2)cc1.
What is the InChIKey of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one?
The InChIKey is ZVRCXMKHLKGSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-29-22-9-6-18(23-3-2-12-30-23)14-21(22)19(16-28)13-17-4-7-20(8-5-17)27-24-15-25-10-11-26-24/h2-12,14-15H,13H2,1H3,(H,26,27).
What are the key properties of 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one?
2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one has a molecular weight of 413.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-thiophen-2-ylphenyl)-3-[4-(pyrazin-2-ylamino)phenyl]prop-1-en-1-one is sourced from PubChem (CID 87941308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).