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

C13H23N3O2S3 — CID 57111167

IUPAC4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1
InChIInChI=1S/C13H23N3O2S3/c1-4-5-16-8-11(15-7-9(2)3)10-6-12(21(14,17)18)19-13(10)20-16/h6,9,11,15H,4-5,7-8H2,1-3H3,(H2,14,17,18)
InChIKeyVFTSSEOVQYOYKE-UHFFFAOYSA-N
MW349.55 g/mol
LogP2.41
Rot. Bonds6

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

4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 57111167) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID57111167
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC Name4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1
InChIInChI=1S/C13H23N3O2S3/c1-4-5-16-8-11(15-7-9(2)3)10-6-12(21(14,17)18)19-13(10)20-16/h6,9,11,15H,4-5,7-8H2,1-3H3,(H2,14,17,18)
InChIKeyVFTSSEOVQYOYKE-UHFFFAOYSA-N
XLogP2.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 57111167) is 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCCN1CC(NCC(C)C)c2cc(S(N)(=O)=O)sc2S1.
What is the InChIKey of 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is VFTSSEOVQYOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S3/c1-4-5-16-8-11(15-7-9(2)3)10-6-12(21(14,17)18)19-13(10)20-16/h6,9,11,15H,4-5,7-8H2,1-3H3,(H2,14,17,18).
What are the key properties of 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 349.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-2-propyl-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 57111167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).