tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium

C18H29N2O4S+ — CID 7358319

IUPACtert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]C(C)(C)C)sc2c1CC(C)(C)OC2
InChIInChI=1S/C18H28N2O4S/c1-7-23-16(22)14-11-8-18(5,6)24-10-12(11)25-15(14)20-13(21)9-19-17(2,3)4/h19H,7-10H2,1-6H3,(H,20,21)/p+1
InChIKeyRHKBQSMXTMXTLU-UHFFFAOYSA-O
MW369.51 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium

tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 7358319) has the molecular formula C18H29N2O4S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
PubChem CID7358319
Molecular FormulaC18H29N2O4S+
Molecular Weight369.51 g/mol
Exact Mass369.18
IUPAC Nametert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]C(C)(C)C)sc2c1CC(C)(C)OC2
InChIInChI=1S/C18H28N2O4S/c1-7-23-16(22)14-11-8-18(5,6)24-10-12(11)25-15(14)20-13(21)9-19-17(2,3)4/h19H,7-10H2,1-6H3,(H,20,21)/p+1
InChIKeyRHKBQSMXTMXTLU-UHFFFAOYSA-O
XLogP2.08
TPSA81.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium 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-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 4753981
(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 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1366894
4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7234312
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 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate
CID 23857720
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium (CID 7358319) is tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1c(NC(=O)C[NH2+]C(C)(C)C)sc2c1CC(C)(C)OC2.
What is the InChIKey of tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is RHKBQSMXTMXTLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N2O4S/c1-7-23-16(22)14-11-8-18(5,6)24-10-12(11)25-15(14)20-13(21)9-19-17(2,3)4/h19H,7-10H2,1-6H3,(H,20,21)/p+1.
What are the key properties of tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium?
tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 369.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 7358319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).