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

C16H20NO6S- — CID 7312856

IUPAC4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
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)/p-1
InChIKeyDHINEZNPGDAXRD-UHFFFAOYSA-M
MW354.40 g/mol
LogP1.24
Rot. Bonds6

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

4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate (PubChem CID 7312856) has the molecular formula C16H20NO6S- and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
PubChem CID7312856
Molecular FormulaC16H20NO6S-
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
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)/p-1
InChIKeyDHINEZNPGDAXRD-UHFFFAOYSA-M
XLogP1.24
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3-ethoxycarbonyl-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-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7234312
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
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1366894
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 40636747
2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 22333445
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014

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-oxobutanoate?
The IUPAC name of 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate (CID 7312856) is 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate 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-oxobutanoate?
The InChIKey is DHINEZNPGDAXRD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate?
4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate has a molecular weight of 354.40 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-oxobutanoate is sourced from PubChem (CID 7312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).