2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate

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

2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate (PubChem CID 158496858) has the molecular formula C18H26N2O9S3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate.

Molecular Properties

Compound Name	2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate
PubChem CID	158496858
Molecular Formula	C18H26N2O9S3
Molecular Weight	510.61 g/mol
Exact Mass	510.08
IUPAC Name	2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate
SMILES	CCN(C(=O)OCCOC(=O)CCC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChI	InChI=1S/C18H26N2O9S3/c1-4-20(18(23)29-8-7-28-15(22)6-5-11(2)21)14-9-12(3)31(24,25)17-13(14)10-16(30-17)32(19,26)27/h10,12,14H,4-9H2,1-3H3,(H2,19,26,27)/t12-,14-/m0/s1
InChIKey	RELYRUVXMVQLQY-JSGCOSHPSA-N
XLogP	1.37
TPSA	167.21 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate?

The IUPAC name of 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate (CID 158496858) is 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate.

What is the SMILES notation for 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate?

The canonical SMILES for 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate is CCN(C(=O)OCCOC(=O)CCC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.

What is the InChIKey of 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate?

The InChIKey is RELYRUVXMVQLQY-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H26N2O9S3/c1-4-20(18(23)29-8-7-28-15(22)6-5-11(2)21)14-9-12(3)31(24,25)17-13(14)10-16(30-17)32(19,26)27/h10,12,14H,4-9H2,1-3H3,(H2,19,26,27)/t12-,14-/m0/s1.

What are the key properties of 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate?

2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate has a molecular weight of 510.61 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate is sourced from PubChem (CID 158496858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).