5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide

C14H13N3O2S — CID 62842091

IUPAC5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc(C#CCO)s2)cn1
InChIInChI=1S/C14H13N3O2S/c1-10-7-16-11(8-15-10)9-17-14(19)13-5-4-12(20-13)3-2-6-18/h4-5,7-8,18H,6,9H2,1H3,(H,17,19)
InChIKeyRODGOUIIFYUIHO-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.12
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 62842091) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
PubChem CID62842091
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc(C#CCO)s2)cn1
InChIInChI=1S/C14H13N3O2S/c1-10-7-16-11(8-15-10)9-17-14(19)13-5-4-12(20-13)3-2-6-18/h4-5,7-8,18H,6,9H2,1H3,(H,17,19)
InChIKeyRODGOUIIFYUIHO-UHFFFAOYSA-N
XLogP1.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide (CID 62842091) is 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide is Cc1cnc(CNC(=O)c2ccc(C#CCO)s2)cn1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is RODGOUIIFYUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-7-16-11(8-15-10)9-17-14(19)13-5-4-12(20-13)3-2-6-18/h4-5,7-8,18H,6,9H2,1H3,(H,17,19).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 62842091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).