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

C14H24N2O5S3 — CID 67668482

IUPAC(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H24N2O5S3/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)/t10-,12-/m0/s1
InChIKeyJNPHBSXNRNBLCV-JQWIXIFHSA-N
MW396.56 g/mol
LogP1.41
Rot. Bonds8

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

(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67668482) has the molecular formula C14H24N2O5S3 and a molecular weight of 396.56 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.

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
PubChem CID67668482
Molecular FormulaC14H24N2O5S3
Molecular Weight396.56 g/mol
Exact Mass396.08
IUPAC Name(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H24N2O5S3/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)/t10-,12-/m0/s1
InChIKeyJNPHBSXNRNBLCV-JQWIXIFHSA-N
XLogP1.41
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.41
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?
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 (CID 67668482) is (4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
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?
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 is CCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
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?
The InChIKey is JNPHBSXNRNBLCV-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H24N2O5S3/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)/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?
(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 396.56 g/mol, XLogP of 1.41, 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 is sourced from PubChem (CID 67668482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).