8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid

C16H21NO6S — CID 22337436

IUPAC8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1S(=O)(=O)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6S/c1-9-10(14(18)19)5-6-11-12(7-8-24(21,22)13(9)11)17-15(20)23-16(2,3)4/h5-6,12H,7-8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyZKGIETCIBPSAAK-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.44
Rot. Bonds2

About 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid

8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid (PubChem CID 22337436) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid.

Molecular Properties

Compound Name8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid
PubChem CID22337436
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1S(=O)(=O)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6S/c1-9-10(14(18)19)5-6-11-12(7-8-24(21,22)13(9)11)17-15(20)23-16(2,3)4/h5-6,12H,7-8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyZKGIETCIBPSAAK-UHFFFAOYSA-N
XLogP2.44
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[8-methyl-1,1-dioxo-7-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-thiochromen-4-yl]carbamate
CID 22337473
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-4-carboxylic acid
CID 125041541
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
CID 11807521
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 83671430
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
tert-butyl N-(6-chloro-7-methyl-2,3-dihydro-1H-indol-3-yl)carbamate
CID 83763376
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
The IUPAC name of 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid (CID 22337436) is 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid.
What is the SMILES notation for 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
The canonical SMILES for 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid is Cc1c(C(=O)O)ccc2c1S(=O)(=O)CCC2NC(=O)OC(C)(C)C.
What is the InChIKey of 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
The InChIKey is ZKGIETCIBPSAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-9-10(14(18)19)5-6-11-12(7-8-24(21,22)13(9)11)17-15(20)23-16(2,3)4/h5-6,12H,7-8H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylic acid is sourced from PubChem (CID 22337436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).