2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide

C16H17N3O2S2 — CID 72686315

IUPAC2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1csc(-c2cccs2)n1
InChIInChI=1S/C16H17N3O2S2/c1-2-21-7-4-6-18-15(20)12(10-17)9-13-11-23-16(19-13)14-5-3-8-22-14/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,18,20)
InChIKeyBMTVODJEXBAMPY-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.32
Rot. Bonds8

About 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide

2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 72686315) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID72686315
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1csc(-c2cccs2)n1
InChIInChI=1S/C16H17N3O2S2/c1-2-21-7-4-6-18-15(20)12(10-17)9-13-11-23-16(19-13)14-5-3-8-22-14/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,18,20)
InChIKeyBMTVODJEXBAMPY-UHFFFAOYSA-N
XLogP3.32
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 75268719
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495576
(E)-2-cyano-N-(3-ethoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 9353270
2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 72686286
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481140
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 24656188
(E)-2-cyano-N-(3-ethoxypropyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 34352653
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108834066
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide (CID 72686315) is 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1csc(-c2cccs2)n1.
What is the InChIKey of 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is BMTVODJEXBAMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-2-21-7-4-6-18-15(20)12(10-17)9-13-11-23-16(19-13)14-5-3-8-22-14/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,18,20).
What are the key properties of 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 347.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 72686315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).