4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C15H27N3O2S4 — CID 57029539

IUPAC4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCSCCCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1
InChIInChI=1S/C15H27N3O2S4/c1-11(2)9-17-13-10-18(6-4-5-7-21-3)23-15-12(13)8-14(22-15)24(16,19)20/h8,11,13,17H,4-7,9-10H2,1-3H3,(H2,16,19,20)
InChIKeyNFMPKLOTUJOJPQ-UHFFFAOYSA-N
MW409.67 g/mol
LogP3.15
Rot. Bonds9

About 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 57029539) has the molecular formula C15H27N3O2S4 and a molecular weight of 409.67 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID57029539
Molecular FormulaC15H27N3O2S4
Molecular Weight409.67 g/mol
Exact Mass409.10
IUPAC Name4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCSCCCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1
InChIInChI=1S/C15H27N3O2S4/c1-11(2)9-17-13-10-18(6-4-5-7-21-3)23-15-12(13)8-14(22-15)24(16,19)20/h8,11,13,17H,4-7,9-10H2,1-3H3,(H2,16,19,20)
InChIKeyNFMPKLOTUJOJPQ-UHFFFAOYSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 57029539) is 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CSCCCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1.
What is the InChIKey of 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is NFMPKLOTUJOJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S4/c1-11(2)9-17-13-10-18(6-4-5-7-21-3)23-15-12(13)8-14(22-15)24(16,19)20/h8,11,13,17H,4-7,9-10H2,1-3H3,(H2,16,19,20).
What are the key properties of 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 409.67 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-2-(4-methylsulfanylbutyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 57029539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).