(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide

C18H16FNOS — CID 7678621

IUPAC(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C18H16FNOS/c19-14-8-5-13(6-9-14)7-10-18(21)20-16-11-12-22-17-4-2-1-3-15(16)17/h1-10,16H,11-12H2,(H,20,21)/b10-7+/t16-/m1/s1
InChIKeyCGFGJKVQQFJLEA-OJXHRBAXSA-N
MW313.40 g/mol
LogP4.19
Rot. Bonds3

About (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 7678621) has the molecular formula C18H16FNOS and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID7678621
Molecular FormulaC18H16FNOS
Molecular Weight313.40 g/mol
Exact Mass313.09
IUPAC Name(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C18H16FNOS/c19-14-8-5-13(6-9-14)7-10-18(21)20-16-11-12-22-17-4-2-1-3-15(16)17/h1-10,16H,11-12H2,(H,20,21)/b10-7+/t16-/m1/s1
InChIKeyCGFGJKVQQFJLEA-OJXHRBAXSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide
CID 8899095
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 18193181
(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide
CID 51247515
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
(2R)-2-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 8773946
N-(2,6-dioxopiperidin-3-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 77109535
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46524362
(3R)-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 81123604
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552388
1-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 43697767
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 7678621) is (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is CGFGJKVQQFJLEA-OJXHRBAXSA-N. The full InChI is InChI=1S/C18H16FNOS/c19-14-8-5-13(6-9-14)7-10-18(21)20-16-11-12-22-17-4-2-1-3-15(16)17/h1-10,16H,11-12H2,(H,20,21)/b10-7+/t16-/m1/s1.
What are the key properties of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7678621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).