methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

C12H17NO4S2 — CID 126705828

IUPACmethyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OC)[C@H]1C[C@H](C)S(=O)(=O)c2sccc21
InChIInChI=1S/C12H17NO4S2/c1-4-13(12(14)17-3)10-7-8(2)19(15,16)11-9(10)5-6-18-11/h5-6,8,10H,4,7H2,1-3H3/t8-,10-/m0/s1
InChIKeySLLJFFUYJXVMFL-WPRPVWTQSA-N
MW303.41 g/mol
LogP2.44
Rot. Bonds2

About methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 126705828) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID126705828
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Namemethyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OC)[C@H]1C[C@H](C)S(=O)(=O)c2sccc21
InChIInChI=1S/C12H17NO4S2/c1-4-13(12(14)17-3)10-7-8(2)19(15,16)11-9(10)5-6-18-11/h5-6,8,10H,4,7H2,1-3H3/t8-,10-/m0/s1
InChIKeySLLJFFUYJXVMFL-WPRPVWTQSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate with MolForge

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Related Compounds

2-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide
CID 10714881
4-(diethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
CID 13911614
3-nitrooxypropyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 45375968
4-nitrooxybutyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 45486167
Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl)-, (4S-trans)-
CID 10355211
N-[(4S,6S)-5,6-Dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylacetamide
CID 9835579
N-ethyl-N-[(2S,4S)-2-methyl-1,1-dioxo-6-sulfamoyl-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-yl]acetamide
CID 9969169
4-amino-N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)butanamide
CID 10621497
Methyl 2-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]sulfonylacetate
CID 53547862
N-(6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide
CID 53394917
4H-Thieno(2,3-b)thiopyran-2-sulfonyl chloride, 4-(acetylethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-
CID 165367354
N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-3-sulfanylpropanamide
CID 177681079

Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 126705828) is methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)OC)[C@H]1C[C@H](C)S(=O)(=O)c2sccc21.
What is the InChIKey of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is SLLJFFUYJXVMFL-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-4-13(12(14)17-3)10-7-8(2)19(15,16)11-9(10)5-6-18-11/h5-6,8,10H,4,7H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 303.41 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 126705828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).