(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C17H16N2O4S — CID 8914994

IUPAC(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2sccc2C#N)cc(OC)c1OC
InChIInChI=1S/C17H16N2O4S/c1-21-13-8-11(9-14(22-2)16(13)23-3)4-5-15(20)19-17-12(10-18)6-7-24-17/h4-9H,1-3H3,(H,19,20)/b5-4+
InChIKeyPXURDLHAGQFKGR-SNAWJCMRSA-N
MW344.39 g/mol
LogP3.30
Rot. Bonds6

About (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 8914994) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID8914994
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2sccc2C#N)cc(OC)c1OC
InChIInChI=1S/C17H16N2O4S/c1-21-13-8-11(9-14(22-2)16(13)23-3)4-5-15(20)19-17-12(10-18)6-7-24-17/h4-9H,1-3H3,(H,19,20)/b5-4+
InChIKeyPXURDLHAGQFKGR-SNAWJCMRSA-N
XLogP3.30
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17444383
(E)-3-(4-chlorophenyl)-N-(3-cyanothiophen-2-yl)prop-2-enamide
CID 8914890
(Z)-N-(3-cyanothiophen-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 42387606
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
N-(3-cyanothiophen-2-yl)-2,6-dimethoxybenzamide
CID 7192360
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 8914994) is (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2sccc2C#N)cc(OC)c1OC.
What is the InChIKey of (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is PXURDLHAGQFKGR-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-21-13-8-11(9-14(22-2)16(13)23-3)4-5-15(20)19-17-12(10-18)6-7-24-17/h4-9H,1-3H3,(H,19,20)/b5-4+.
What are the key properties of (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 344.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8914994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).