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

C16H23NO3S — CID 110774321

IUPAC2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C16H23NO3S/c1-12(2)7-8-17-16(18)11-13-5-6-15-14(10-13)4-3-9-21(15,19)20/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,17,18)
InChIKeyQVGOYCNJVCRBNF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.11
Rot. Bonds5

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

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide (PubChem CID 110774321) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
PubChem CID110774321
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C16H23NO3S/c1-12(2)7-8-17-16(18)11-13-5-6-15-14(10-13)4-3-9-21(15,19)20/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,17,18)
InChIKeyQVGOYCNJVCRBNF-UHFFFAOYSA-N
XLogP2.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.11
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-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
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)acetamide
CID 116932296
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110774353
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
N-(2-cyanophenyl)-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774350
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)methylamino]acetic acid
CID 115218041
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110774300
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide (CID 110774321) is 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is QVGOYCNJVCRBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)7-8-17-16(18)11-13-5-6-15-14(10-13)4-3-9-21(15,19)20/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,17,18).
What are the key properties of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide?
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 309.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 110774321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).