3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide

C17H14Cl2FNO2S — CID 24516450

IUPAC3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NC2CCSc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C17H14Cl2FNO2S/c1-23-16-12(18)6-9(7-13(16)19)17(22)21-14-4-5-24-15-3-2-10(20)8-11(14)15/h2-3,6-8,14H,4-5H2,1H3,(H,21,22)
InChIKeyGGZYNKZJDXJLDG-UHFFFAOYSA-N
MW386.28 g/mol
LogP5.11
Rot. Bonds3

About 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide

3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide (PubChem CID 24516450) has the molecular formula C17H14Cl2FNO2S and a molecular weight of 386.28 g/mol. Its IUPAC name is 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
PubChem CID24516450
Molecular FormulaC17H14Cl2FNO2S
Molecular Weight386.28 g/mol
Exact Mass385.01
IUPAC Name3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NC2CCSc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C17H14Cl2FNO2S/c1-23-16-12(18)6-9(7-13(16)19)17(22)21-14-4-5-24-15-3-2-10(20)8-11(14)15/h2-3,6-8,14H,4-5H2,1H3,(H,21,22)
InChIKeyGGZYNKZJDXJLDG-UHFFFAOYSA-N
XLogP5.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide (CID 24516450) is 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide is COc1c(Cl)cc(C(=O)NC2CCSc3ccc(F)cc32)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
The InChIKey is GGZYNKZJDXJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO2S/c1-23-16-12(18)6-9(7-13(16)19)17(22)21-14-4-5-24-15-3-2-10(20)8-11(14)15/h2-3,6-8,14H,4-5H2,1H3,(H,21,22).
What are the key properties of 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide?
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide has a molecular weight of 386.28 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide is sourced from PubChem (CID 24516450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).