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

C14H25ClN2O5S3 — CID 71587498

IUPAC(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H24N2O5S3.ClH/c1-3-6-16-12-8-10(5-4-7-21-2)23(17,18)14-11(12)9-13(22-14)24(15,19)20;/h9-10,12,16H,3-8H2,1-2H3,(H2,15,19,20);1H/t10-,12-;/m0./s1
InChIKeyHRTKKCNBQAABDC-JGAZGGJJSA-N
MW433.02 g/mol
LogP1.83
Rot. Bonds8

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

(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (PubChem CID 71587498) has the molecular formula C14H25ClN2O5S3 and a molecular weight of 433.02 g/mol. Its IUPAC name is (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
PubChem CID71587498
Molecular FormulaC14H25ClN2O5S3
Molecular Weight433.02 g/mol
Exact Mass432.06
IUPAC Name(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
SMILESCCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H24N2O5S3.ClH/c1-3-6-16-12-8-10(5-4-7-21-2)23(17,18)14-11(12)9-13(22-14)24(15,19)20;/h9-10,12,16H,3-8H2,1-2H3,(H2,15,19,20);1H/t10-,12-;/m0./s1
InChIKeyHRTKKCNBQAABDC-JGAZGGJJSA-N
XLogP1.83
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 51.83
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,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The IUPAC name of (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride (CID 71587498) is (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride.
What is the SMILES notation for (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The canonical SMILES for (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is CCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
The InChIKey is HRTKKCNBQAABDC-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H24N2O5S3.ClH/c1-3-6-16-12-8-10(5-4-7-21-2)23(17,18)14-11(12)9-13(22-14)24(15,19)20;/h9-10,12,16H,3-8H2,1-2H3,(H2,15,19,20);1H/t10-,12-;/m0./s1.
What are the key properties of (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride?
(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride has a molecular weight of 433.02 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride is sourced from PubChem (CID 71587498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).