(E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide

C16H14FNO2S — CID 51247331

IUPAC(E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C16H14FNO2S/c17-11-3-5-15-13(10-11)14(7-9-21-15)18-16(19)6-4-12-2-1-8-20-12/h1-6,8,10,14H,7,9H2,(H,18,19)/b6-4+
InChIKeySPMANEDTCLWHRM-GQCTYLIASA-N
MW303.36 g/mol
LogP3.79
Rot. Bonds3

About (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide

(E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 51247331) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide
PubChem CID51247331
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C16H14FNO2S/c17-11-3-5-15-13(10-11)14(7-9-21-15)18-16(19)6-4-12-2-1-8-20-12/h1-6,8,10,14H,7,9H2,(H,18,19)/b6-4+
InChIKeySPMANEDTCLWHRM-GQCTYLIASA-N
XLogP3.79
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide (CID 51247331) is (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC1CCSc2ccc(F)cc21.
What is the InChIKey of (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is SPMANEDTCLWHRM-GQCTYLIASA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-11-3-5-15-13(10-11)14(7-9-21-15)18-16(19)6-4-12-2-1-8-20-12/h1-6,8,10,14H,7,9H2,(H,18,19)/b6-4+.
What are the key properties of (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide?
(E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 51247331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).