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

C11H18N2O5S3 — CID 134842520

IUPAC(4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOCCCC1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C11H18N2O5S3/c1-18-4-2-3-7-5-9(12)8-6-10(21(13,16)17)19-11(8)20(7,14)15/h6-7,9H,2-5,12H2,1H3,(H2,13,16,17)/t7?,9-/m0/s1
InChIKeyZJPVPIPJESFHIK-NETXQHHPSA-N
MW354.48 g/mol
LogP0.37
Rot. Bonds5

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

(4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134842520) has the molecular formula C11H18N2O5S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is (4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134842520
Molecular FormulaC11H18N2O5S3
Molecular Weight354.48 g/mol
Exact Mass354.04
IUPAC Name(4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOCCCC1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C11H18N2O5S3/c1-18-4-2-3-7-5-9(12)8-6-10(21(13,16)17)19-11(8)20(7,14)15/h6-7,9H,2-5,12H2,1H3,(H2,13,16,17)/t7?,9-/m0/s1
InChIKeyZJPVPIPJESFHIK-NETXQHHPSA-N
XLogP0.37
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.37
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-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134842520) is (4S)-4-amino-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-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is COCCCC1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of (4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is ZJPVPIPJESFHIK-NETXQHHPSA-N. The full InChI is InChI=1S/C11H18N2O5S3/c1-18-4-2-3-7-5-9(12)8-6-10(21(13,16)17)19-11(8)20(7,14)15/h6-7,9H,2-5,12H2,1H3,(H2,13,16,17)/t7?,9-/m0/s1.
What are the key properties of (4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 354.48 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 134842520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).