N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide

C18H18FNO3S — CID 110766727

IUPACN-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C18H18FNO3S/c19-16-6-3-13(4-7-16)9-10-20-18(21)15-5-8-17-14(12-15)2-1-11-24(17,22)23/h3-8,12H,1-2,9-11H2,(H,20,21)
InChIKeyOQIHQEHYYCCGBY-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide

N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide (PubChem CID 110766727) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
PubChem CID110766727
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C18H18FNO3S/c19-16-6-3-13(4-7-16)9-10-20-18(21)15-5-8-17-14(12-15)2-1-11-24(17,22)23/h3-8,12H,1-2,9-11H2,(H,20,21)
InChIKeyOQIHQEHYYCCGBY-UHFFFAOYSA-N
XLogP2.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
N-[2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110796320
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(2-fluorophenyl)acetamide
CID 110774336
4-bromo-N-[2-(4-fluorophenyl)ethyl]-3-hydroxybenzamide
CID 103830357
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide (CID 110766727) is N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide is O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The InChIKey is OQIHQEHYYCCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-16-6-3-13(4-7-16)9-10-20-18(21)15-5-8-17-14(12-15)2-1-11-24(17,22)23/h3-8,12H,1-2,9-11H2,(H,20,21).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide has a molecular weight of 347.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide is sourced from PubChem (CID 110766727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).