6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide

C24H34ClN3O12S5 — CID 160545284

IUPAC6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide
SMILESCOCCCN1CC2(OCCO2)c2cc(Cl)sc2S1(=O)=O.COCCCN1CC2(OCCO2)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C12H16ClNO5S2.C12H18N2O7S3/c1-17-4-2-3-14-8-12(18-5-6-19-12)9-7-10(13)20-11(9)21(14,15)16;1-19-4-2-3-14-8-12(20-5-6-21-12)9-7-10(23(13,15)16)22-11(9)24(14,17)18/h7H,2-6,8H2,1H3;7H,2-6,8H2,1H3,(H2,13,15,16)
InChIKeyQXIOSUHGJGEXJK-UHFFFAOYSA-N
MW752.33 g/mol
LogP1.28
Rot. Bonds9

About 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide

6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide (PubChem CID 160545284) has the molecular formula C24H34ClN3O12S5 and a molecular weight of 752.33 g/mol. Its IUPAC name is 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide.

Molecular Properties

Compound Name6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide
PubChem CID160545284
Molecular FormulaC24H34ClN3O12S5
Molecular Weight752.33 g/mol
Exact Mass751.04
IUPAC Name6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide
SMILESCOCCCN1CC2(OCCO2)c2cc(Cl)sc2S1(=O)=O.COCCCN1CC2(OCCO2)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C12H16ClNO5S2.C12H18N2O7S3/c1-17-4-2-3-14-8-12(18-5-6-19-12)9-7-10(13)20-11(9)21(14,15)16;1-19-4-2-3-14-8-12(20-5-6-21-12)9-7-10(23(13,15)16)22-11(9)24(14,17)18/h7H,2-6,8H2,1H3;7H,2-6,8H2,1H3,(H2,13,15,16)
InChIKeyQXIOSUHGJGEXJK-UHFFFAOYSA-N
XLogP1.28
TPSA190.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide?
The IUPAC name of 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide (CID 160545284) is 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide.
What is the SMILES notation for 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide?
The canonical SMILES for 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide is COCCCN1CC2(OCCO2)c2cc(Cl)sc2S1(=O)=O.COCCCN1CC2(OCCO2)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide?
The InChIKey is QXIOSUHGJGEXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S2.C12H18N2O7S3/c1-17-4-2-3-14-8-12(18-5-6-19-12)9-7-10(13)20-11(9)21(14,15)16;1-19-4-2-3-14-8-12(20-5-6-21-12)9-7-10(23(13,15)16)22-11(9)24(14,17)18/h7H,2-6,8H2,1H3;7H,2-6,8H2,1H3,(H2,13,15,16).
What are the key properties of 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide?
6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide has a molecular weight of 752.33 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide is sourced from PubChem (CID 160545284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).