3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C16H13F3N4OS — CID 3154868

IUPAC3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESC=CCNc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)c1C#N
InChIInChI=1S/C16H13F3N4OS/c1-2-6-22-15-11(8-20)12(21)13(25-15)14(24)23-10-5-3-4-9(7-10)16(17,18)19/h2-5,7,22H,1,6,21H2,(H,23,24)
InChIKeyCIIODJLMQUSEDV-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.07
Rot. Bonds5

About 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 3154868) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID3154868
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESC=CCNc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)c1C#N
InChIInChI=1S/C16H13F3N4OS/c1-2-6-22-15-11(8-20)12(21)13(25-15)14(24)23-10-5-3-4-9(7-10)16(17,18)19/h2-5,7,22H,1,6,21H2,(H,23,24)
InChIKeyCIIODJLMQUSEDV-UHFFFAOYSA-N
XLogP4.07
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.07
H-Bond Donors ≤ 53
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-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 3154868) is 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is C=CCNc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)c1C#N.
What is the InChIKey of 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is CIIODJLMQUSEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c1-2-6-22-15-11(8-20)12(21)13(25-15)14(24)23-10-5-3-4-9(7-10)16(17,18)19/h2-5,7,22H,1,6,21H2,(H,23,24).
What are the key properties of 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 366.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-5-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3154868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).