5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide

C11H13N3O2S — CID 79696256

IUPAC5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
SMILESCNC(=O)CNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C11H13N3O2S/c1-13-10(15)6-14-11(16)8-5-9(17-7-8)3-2-4-12/h5,7H,4,6,12H2,1H3,(H,13,15)(H,14,16)
InChIKeyXJAWHSUCSGTRPC-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.47
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide (PubChem CID 79696256) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
PubChem CID79696256
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
SMILESCNC(=O)CNC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C11H13N3O2S/c1-13-10(15)6-14-11(16)8-5-9(17-7-8)3-2-4-12/h5,7H,4,6,12H2,1H3,(H,13,15)(H,14,16)
InChIKeyXJAWHSUCSGTRPC-UHFFFAOYSA-N
XLogP-0.47
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide (CID 79696256) is 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide is CNC(=O)CNC(=O)c1csc(C#CCN)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The InChIKey is XJAWHSUCSGTRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-13-10(15)6-14-11(16)8-5-9(17-7-8)3-2-4-12/h5,7H,4,6,12H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide has a molecular weight of 251.31 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide is sourced from PubChem (CID 79696256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).