4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid

C17H23NO4S — CID 165485160

IUPAC4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)C(C)(C)CC(C(=O)O)S2
InChIInChI=1S/C17H23NO4S/c1-16(2,3)22-15(21)18-10-6-7-12-11(8-10)17(4,5)9-13(23-12)14(19)20/h6-8,13H,9H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyPNSLSZRUWYBHOP-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.26
Rot. Bonds2

About 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid

4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid (PubChem CID 165485160) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid
PubChem CID165485160
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)C(C)(C)CC(C(=O)O)S2
InChIInChI=1S/C17H23NO4S/c1-16(2,3)22-15(21)18-10-6-7-12-11(8-10)17(4,5)9-13(23-12)14(19)20/h6-8,13H,9H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyPNSLSZRUWYBHOP-UHFFFAOYSA-N
XLogP4.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid?
The IUPAC name of 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid (CID 165485160) is 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc2c(c1)C(C)(C)CC(C(=O)O)S2.
What is the InChIKey of 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid?
The InChIKey is PNSLSZRUWYBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-16(2,3)22-15(21)18-10-6-7-12-11(8-10)17(4,5)9-13(23-12)14(19)20/h6-8,13H,9H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid?
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydrothiochromene-2-carboxylic acid is sourced from PubChem (CID 165485160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).