(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

C19H19ClN2O2S — CID 24656188

IUPAC(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C19H19ClN2O2S/c1-2-24-11-5-10-22-19(23)14(13-21)12-15-8-9-18(25-15)16-6-3-4-7-17(16)20/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,22,23)/b14-12+
InChIKeyRNFZEBGNSHQRBC-WYMLVPIESA-N
MW374.89 g/mol
LogP4.52
Rot. Bonds8

About (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 24656188) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID24656188
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C19H19ClN2O2S/c1-2-24-11-5-10-22-19(23)14(13-21)12-15-8-9-18(25-15)16-6-3-4-7-17(16)20/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,22,23)/b14-12+
InChIKeyRNFZEBGNSHQRBC-WYMLVPIESA-N
XLogP4.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-(3-ethoxypropyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 34352653
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481140
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(3-ethoxypropyl)prop-2-enamide
CID 108833942
prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
CID 52559148
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911899
(E)-2-cyano-N-(3-ethoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 9353270
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
2-cyano-N-(3-ethoxypropyl)-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 72686315
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 24656188) is (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is RNFZEBGNSHQRBC-WYMLVPIESA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-2-24-11-5-10-22-19(23)14(13-21)12-15-8-9-18(25-15)16-6-3-4-7-17(16)20/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,22,23)/b14-12+.
What are the key properties of (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 374.89 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 24656188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).