3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide

C16H19N3O6S3 — CID 23645562

IUPAC3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
SMILESCOc1cccc(N2C(CNCCO)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
InChIInChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)
InChIKeyPDRINFGFCMWHJP-UHFFFAOYSA-N
MW445.54 g/mol
LogP0.54
Rot. Bonds7

About 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide

3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 23645562) has the molecular formula C16H19N3O6S3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID23645562
Molecular FormulaC16H19N3O6S3
Molecular Weight445.54 g/mol
Exact Mass445.04
IUPAC Name3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
SMILESCOc1cccc(N2C(CNCCO)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
InChIInChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)
InChIKeyPDRINFGFCMWHJP-UHFFFAOYSA-N
XLogP0.54
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide (CID 23645562) is 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide is COc1cccc(N2C(CNCCO)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1.
What is the InChIKey of 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is PDRINFGFCMWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22).
What are the key properties of 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 445.54 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyethylamino)methyl]-2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 23645562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).