4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid

C16H21NO6S — CID 2883859

IUPAC4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC(C)(C)OC2
InChIInChI=1S/C16H21NO6S/c1-4-22-15(21)13-9-7-16(2,3)23-8-10(9)24-14(13)17-11(18)5-6-12(19)20/h4-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDHINEZNPGDAXRD-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.58
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid

4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid (PubChem CID 2883859) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid
PubChem CID2883859
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC(C)(C)OC2
InChIInChI=1S/C16H21NO6S/c1-4-22-15(21)13-9-7-16(2,3)23-8-10(9)24-14(13)17-11(18)5-6-12(19)20/h4-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDHINEZNPGDAXRD-UHFFFAOYSA-N
XLogP2.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid (CID 2883859) is 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC(C)(C)OC2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is DHINEZNPGDAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-4-22-15(21)13-9-7-16(2,3)23-8-10(9)24-14(13)17-11(18)5-6-12(19)20/h4-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid?
4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 355.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 2883859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).