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

C16H26N2O6S3 — CID 166651163

IUPACN-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide
SMILESCCC(=O)N(CC)[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H26N2O6S3/c1-4-14(19)18(5-2)13-9-11(7-6-8-24-3)26(20,21)16-12(13)10-15(25-16)27(17,22)23/h10-11,13H,4-9H2,1-3H3,(H2,17,22,23)/t11?,13-/m0/s1
InChIKeyRPNSRMAHIZMSGV-YUZLPWPTSA-N
MW438.59 g/mol
LogP1.67
Rot. Bonds8

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

N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide (PubChem CID 166651163) has the molecular formula C16H26N2O6S3 and a molecular weight of 438.59 g/mol. Its IUPAC name is N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide
PubChem CID166651163
Molecular FormulaC16H26N2O6S3
Molecular Weight438.59 g/mol
Exact Mass438.10
IUPAC NameN-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide
SMILESCCC(=O)N(CC)[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H26N2O6S3/c1-4-14(19)18(5-2)13-9-11(7-6-8-24-3)26(20,21)16-12(13)10-15(25-16)27(17,22)23/h10-11,13H,4-9H2,1-3H3,(H2,17,22,23)/t11?,13-/m0/s1
InChIKeyRPNSRMAHIZMSGV-YUZLPWPTSA-N
XLogP1.67
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide?
The IUPAC name of N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide (CID 166651163) is N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide.
What is the SMILES notation for N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide?
The canonical SMILES for N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide is CCC(=O)N(CC)[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide?
The InChIKey is RPNSRMAHIZMSGV-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H26N2O6S3/c1-4-14(19)18(5-2)13-9-11(7-6-8-24-3)26(20,21)16-12(13)10-15(25-16)27(17,22)23/h10-11,13H,4-9H2,1-3H3,(H2,17,22,23)/t11?,13-/m0/s1.
What are the key properties of N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide?
N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide has a molecular weight of 438.59 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4S)-6-(3-methoxypropyl)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]propanamide is sourced from PubChem (CID 166651163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).