4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide

C20H21N3O4S — CID 142845764

IUPAC4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide
SMILESCOCC#Cc1cnc(-c2ccc(S(=O)C3(C(N)=O)CCOCC3)cc2)cn1
InChIInChI=1S/C20H21N3O4S/c1-26-10-2-3-16-13-23-18(14-22-16)15-4-6-17(7-5-15)28(25)20(19(21)24)8-11-27-12-9-20/h4-7,13-14H,8-12H2,1H3,(H2,21,24)
InChIKeyMEXBOAWZUIFTDS-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.28
Rot. Bonds5

About 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide

4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide (PubChem CID 142845764) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide
PubChem CID142845764
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide
SMILESCOCC#Cc1cnc(-c2ccc(S(=O)C3(C(N)=O)CCOCC3)cc2)cn1
InChIInChI=1S/C20H21N3O4S/c1-26-10-2-3-16-13-23-18(14-22-16)15-4-6-17(7-5-15)28(25)20(19(21)24)8-11-27-12-9-20/h4-7,13-14H,8-12H2,1H3,(H2,21,24)
InChIKeyMEXBOAWZUIFTDS-UHFFFAOYSA-N
XLogP1.28
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide (CID 142845764) is 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide is COCC#Cc1cnc(-c2ccc(S(=O)C3(C(N)=O)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide?
The InChIKey is MEXBOAWZUIFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-10-2-3-16-13-23-18(14-22-16)15-4-6-17(7-5-15)28(25)20(19(21)24)8-11-27-12-9-20/h4-7,13-14H,8-12H2,1H3,(H2,21,24).
What are the key properties of 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide?
4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-methoxyprop-1-ynyl)pyrazin-2-yl]phenyl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142845764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).