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

C16H26N2O6S3 — CID 59231757

IUPAC2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCC(C)COC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H26N2O6S3/c1-5-10(3)9-24-16(19)18(6-2)13-7-11(4)26(20,21)15-12(13)8-14(25-15)27(17,22)23/h8,10-11,13H,5-7,9H2,1-4H3,(H2,17,22,23)/t10?,11?,13-/m0/s1
InChIKeyCQDKFKGVPJKBNY-XIVSLSHWSA-N
MW438.59 g/mol
LogP2.51
Rot. Bonds6

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

2-methylbutyl 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 59231757) has the molecular formula C16H26N2O6S3 and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-methylbutyl 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 Name2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID59231757
Molecular FormulaC16H26N2O6S3
Molecular Weight438.59 g/mol
Exact Mass438.10
IUPAC Name2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCC(C)COC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H26N2O6S3/c1-5-10(3)9-24-16(19)18(6-2)13-7-11(4)26(20,21)15-12(13)8-14(25-15)27(17,22)23/h8,10-11,13H,5-7,9H2,1-4H3,(H2,17,22,23)/t10?,11?,13-/m0/s1
InChIKeyCQDKFKGVPJKBNY-XIVSLSHWSA-N
XLogP2.51
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 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 2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 59231757) is 2-methylbutyl 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 2-methylbutyl 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 2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCC(C)COC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 2-methylbutyl 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 CQDKFKGVPJKBNY-XIVSLSHWSA-N. The full InChI is InChI=1S/C16H26N2O6S3/c1-5-10(3)9-24-16(19)18(6-2)13-7-11(4)26(20,21)15-12(13)8-14(25-15)27(17,22)23/h8,10-11,13H,5-7,9H2,1-4H3,(H2,17,22,23)/t10?,11?,13-/m0/s1.
What are the key properties of 2-methylbutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
2-methylbutyl 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 438.59 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 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 59231757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).