4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione

C22H17N3O4S2 — CID 10789772

IUPAC4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c3c(N)sc(=S)nc3n2)c(OC)c1
InChIInChI=1S/C22H17N3O4S2/c1-26-12-4-5-13(17(8-12)27-2)15-9-14(11-3-6-16-18(7-11)29-10-28-16)19-20(23)31-22(30)25-21(19)24-15/h3-9H,10,23H2,1-2H3
InChIKeyOKWVWQODLUONTC-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.08
Rot. Bonds4

About 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione

4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione (PubChem CID 10789772) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione.

Molecular Properties

Compound Name4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione
PubChem CID10789772
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c3c(N)sc(=S)nc3n2)c(OC)c1
InChIInChI=1S/C22H17N3O4S2/c1-26-12-4-5-13(17(8-12)27-2)15-9-14(11-3-6-16-18(7-11)29-10-28-16)19-20(23)31-22(30)25-21(19)24-15/h3-9H,10,23H2,1-2H3
InChIKeyOKWVWQODLUONTC-UHFFFAOYSA-N
XLogP5.08
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol
CID 1068801
6-(6-methoxynaphthalen-2-yl)-1,3-benzodioxol-5-amine
CID 22716426
5-(6-methoxy-1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 163307237
6-(7-methoxynaphthalen-2-yl)-1,3-benzodioxol-5-amine
CID 22716442
2-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,3-thiazol-5-amine
CID 62077685
2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol
CID 163734366
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dithione
CID 11178208
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,4-dimethoxyphenyl)-1H-pyridin-2-one
CID 155525196
4-(2,4-dimethoxyphenyl)pyrimidin-2-amine
CID 39733899
4-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyphenyl)-1H-pyridin-2-one
CID 155527790
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848719
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55446124

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione?
The IUPAC name of 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione (CID 10789772) is 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione.
What is the SMILES notation for 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione?
The canonical SMILES for 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione is COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c3c(N)sc(=S)nc3n2)c(OC)c1.
What is the InChIKey of 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione?
The InChIKey is OKWVWQODLUONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-26-12-4-5-13(17(8-12)27-2)15-9-14(11-3-6-16-18(7-11)29-10-28-16)19-20(23)31-22(30)25-21(19)24-15/h3-9H,10,23H2,1-2H3.
What are the key properties of 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione?
4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione has a molecular weight of 451.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione is sourced from PubChem (CID 10789772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).