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

C14H20N2O6S3 — CID 59231730

IUPACprop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESC=CCOC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H20N2O6S3/c1-4-6-22-14(17)16(5-2)11-7-9(3)24(18,19)13-10(11)8-12(23-13)25(15,20)21/h4,8-9,11H,1,5-7H2,2-3H3,(H2,15,20,21)/t9?,11-/m0/s1
InChIKeySSLZAHPXVKJDSO-UMJHXOGRSA-N
MW408.52 g/mol
LogP1.65
Rot. Bonds5

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

prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 59231730) has the molecular formula C14H20N2O6S3 and a molecular weight of 408.52 g/mol. Its IUPAC name is prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID59231730
Molecular FormulaC14H20N2O6S3
Molecular Weight408.52 g/mol
Exact Mass408.05
IUPAC Nameprop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESC=CCOC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H20N2O6S3/c1-4-6-22-14(17)16(5-2)11-7-9(3)24(18,19)13-10(11)8-12(23-13)25(15,20)21/h4,8-9,11H,1,5-7H2,2-3H3,(H2,15,20,21)/t9?,11-/m0/s1
InChIKeySSLZAHPXVKJDSO-UMJHXOGRSA-N
XLogP1.65
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 59231730) is prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is C=CCOC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is SSLZAHPXVKJDSO-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H20N2O6S3/c1-4-6-22-14(17)16(5-2)11-7-9(3)24(18,19)13-10(11)8-12(23-13)25(15,20)21/h4,8-9,11H,1,5-7H2,2-3H3,(H2,15,20,21)/t9?,11-/m0/s1.
What are the key properties of prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 408.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 59231730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).