2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

C21H22ClFN2O2S — CID 55447542

IUPAC2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C21H22ClFN2O2S/c1-12(2)18(25-20(26)13-6-3-4-8-15(13)22)21(27)24-17-10-11-28-19-14(17)7-5-9-16(19)23/h3-9,12,17-18H,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPVEFZMMNCJAQGM-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.59
Rot. Bonds5

About 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55447542) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55447542
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C21H22ClFN2O2S/c1-12(2)18(25-20(26)13-6-3-4-8-15(13)22)21(27)24-17-10-11-28-19-14(17)7-5-9-16(19)23/h3-9,12,17-18H,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPVEFZMMNCJAQGM-UHFFFAOYSA-N
XLogP4.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55447542) is 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PVEFZMMNCJAQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-12(2)18(25-20(26)13-6-3-4-8-15(13)22)21(27)24-17-10-11-28-19-14(17)7-5-9-16(19)23/h3-9,12,17-18H,10-11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 420.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55447542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).