3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide

C13H18N4O2S — CID 103417735

IUPAC3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(N(C)CCOC)c(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-4-5-16-12(18)11-10(15)9(8-14)13(20-11)17(2)6-7-19-3/h4H,1,5-7,15H2,2-3H3,(H,16,18)
InChIKeyCNEFYKMQVFCLEZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.20
Rot. Bonds7

About 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide

3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103417735) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103417735
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(N(C)CCOC)c(C#N)c1N
InChIInChI=1S/C13H18N4O2S/c1-4-5-16-12(18)11-10(15)9(8-14)13(20-11)17(2)6-7-19-3/h4H,1,5-7,15H2,2-3H3,(H,16,18)
InChIKeyCNEFYKMQVFCLEZ-UHFFFAOYSA-N
XLogP1.20
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide (CID 103417735) is 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(N(C)CCOC)c(C#N)c1N.
What is the InChIKey of 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is CNEFYKMQVFCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-5-16-12(18)11-10(15)9(8-14)13(20-11)17(2)6-7-19-3/h4H,1,5-7,15H2,2-3H3,(H,16,18).
What are the key properties of 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).