4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate

C15H18NO6S- — CID 7234312

IUPAC4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CC(C)(C)OC2
InChIInChI=1S/C15H19NO6S/c1-15(2)6-8-9(7-22-15)23-13(12(8)14(20)21-3)16-10(17)4-5-11(18)19/h4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1
InChIKeyRIXLOSYRHPTULS-UHFFFAOYSA-M
MW340.38 g/mol
LogP0.85
Rot. Bonds5

About 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate

4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate (PubChem CID 7234312) has the molecular formula C15H18NO6S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
PubChem CID7234312
Molecular FormulaC15H18NO6S-
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CC(C)(C)OC2
InChIInChI=1S/C15H19NO6S/c1-15(2)6-8-9(7-22-15)23-13(12(8)14(20)21-3)16-10(17)4-5-11(18)19/h4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1
InChIKeyRIXLOSYRHPTULS-UHFFFAOYSA-M
XLogP0.85
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7312856
ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 4753981
tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
CID 7358319
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6981486
2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 22333445
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-(butanoylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4601215
ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1366894
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate?
The IUPAC name of 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate (CID 7234312) is 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate is COC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CC(C)(C)OC2.
What is the InChIKey of 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate?
The InChIKey is RIXLOSYRHPTULS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO6S/c1-15(2)6-8-9(7-22-15)23-13(12(8)14(20)21-3)16-10(17)4-5-11(18)19/h4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate?
4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate has a molecular weight of 340.38 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 7234312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).