(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C13H22N2O5S3 — CID 57402755

IUPAC(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-3-15-11-7-9(5-4-6-20-2)22(16,17)13-10(11)8-12(21-13)23(14,18)19/h8-9,11,15H,3-7H2,1-2H3,(H2,14,18,19)/t9?,11-/m0/s1
InChIKeyQTRMDRWAWPNBKN-UMJHXOGRSA-N
MW382.53 g/mol
LogP1.02
Rot. Bonds7

About (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 57402755) has the molecular formula C13H22N2O5S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID57402755
Molecular FormulaC13H22N2O5S3
Molecular Weight382.53 g/mol
Exact Mass382.07
IUPAC Name(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-3-15-11-7-9(5-4-6-20-2)22(16,17)13-10(11)8-12(21-13)23(14,18)19/h8-9,11,15H,3-7H2,1-2H3,(H2,14,18,19)/t9?,11-/m0/s1
InChIKeyQTRMDRWAWPNBKN-UMJHXOGRSA-N
XLogP1.02
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 57402755) is (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1CC(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is QTRMDRWAWPNBKN-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H22N2O5S3/c1-3-15-11-7-9(5-4-6-20-2)22(16,17)13-10(11)8-12(21-13)23(14,18)19/h8-9,11,15H,3-7H2,1-2H3,(H2,14,18,19)/t9?,11-/m0/s1.
What are the key properties of (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 382.53 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 57402755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).