3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide

C13H20N2O2S2 — CID 103417496

IUPAC3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(SCC)c(OC(C)C)c1N
InChIInChI=1S/C13H20N2O2S2/c1-5-7-15-12(16)11-9(14)10(17-8(3)4)13(19-11)18-6-2/h5,8H,1,6-7,14H2,2-4H3,(H,15,16)
InChIKeyZJBKHXBGIGUFLE-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.15
Rot. Bonds7

About 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide

3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103417496) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103417496
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(SCC)c(OC(C)C)c1N
InChIInChI=1S/C13H20N2O2S2/c1-5-7-15-12(16)11-9(14)10(17-8(3)4)13(19-11)18-6-2/h5,8H,1,6-7,14H2,2-4H3,(H,15,16)
InChIKeyZJBKHXBGIGUFLE-UHFFFAOYSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide (CID 103417496) is 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(SCC)c(OC(C)C)c1N.
What is the InChIKey of 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is ZJBKHXBGIGUFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-5-7-15-12(16)11-9(14)10(17-8(3)4)13(19-11)18-6-2/h5,8H,1,6-7,14H2,2-4H3,(H,15,16).
What are the key properties of 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide?
3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 300.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103417496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).