N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide

C18H19NO3S — CID 110774303

IUPACN-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)CCCS2(=O)=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-18(19-13-14-5-2-1-3-6-14)12-15-8-9-17-16(11-15)7-4-10-23(17,21)22/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,19,20)
InChIKeyWUOIRYVEQUXZSK-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.27
Rot. Bonds4

About N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide

N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide (PubChem CID 110774303) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
PubChem CID110774303
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)CCCS2(=O)=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-18(19-13-14-5-2-1-3-6-14)12-15-8-9-17-16(11-15)7-4-10-23(17,21)22/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,19,20)
InChIKeyWUOIRYVEQUXZSK-UHFFFAOYSA-N
XLogP2.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
CID 110787019
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(2-fluorophenyl)acetamide
CID 110774336
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
CID 110774321
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
N-(2-cyanophenyl)-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774350
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110774353
N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766727
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110774300

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide?
The IUPAC name of N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide (CID 110774303) is N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide is O=C(Cc1ccc2c(c1)CCCS2(=O)=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide?
The InChIKey is WUOIRYVEQUXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(19-13-14-5-2-1-3-6-14)12-15-8-9-17-16(11-15)7-4-10-23(17,21)22/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,19,20).
What are the key properties of N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide?
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide has a molecular weight of 329.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide is sourced from PubChem (CID 110774303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).