(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide

C18H18N2OS — CID 59578751

IUPAC(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C18H18N2OS/c1-2-6-17(15-7-4-3-5-8-15)20-18(21)16(12-19)11-14-9-10-22-13-14/h3-5,7-11,13,17H,2,6H2,1H3,(H,20,21)/b16-11+/t17-/m0/s1
InChIKeyQSRTVICSVHNIEE-YTBHAWNYSA-N
MW310.42 g/mol
LogP4.31
Rot. Bonds6

About (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide

(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide (PubChem CID 59578751) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
PubChem CID59578751
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C18H18N2OS/c1-2-6-17(15-7-4-3-5-8-15)20-18(21)16(12-19)11-14-9-10-22-13-14/h3-5,7-11,13,17H,2,6H2,1H3,(H,20,21)/b16-11+/t17-/m0/s1
InChIKeyQSRTVICSVHNIEE-YTBHAWNYSA-N
XLogP4.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-[(1R)-1-phenylethyl]-3-thiophen-3-ylprop-2-enamide
CID 94841504
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 91453719
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide (CID 59578751) is (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide is CCC[C@H](NC(=O)/C(C#N)=C/c1ccsc1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide?
The InChIKey is QSRTVICSVHNIEE-YTBHAWNYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-2-6-17(15-7-4-3-5-8-15)20-18(21)16(12-19)11-14-9-10-22-13-14/h3-5,7-11,13,17H,2,6H2,1H3,(H,20,21)/b16-11+/t17-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide?
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide has a molecular weight of 310.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 59578751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).