2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide

C21H20N4O4S2 — CID 46336180

IUPAC2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(C)ccc2N(C)S3(=O)=O)c1
InChIInChI=1S/C21H20N4O4S2/c1-13-7-8-17-16(9-13)20-18(31(27,28)25(17)2)11-22-21(24-20)30-12-19(26)23-14-5-4-6-15(10-14)29-3/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyLHJTWIUVYJWCAR-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.33
Rot. Bonds5

About 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide

2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 46336180) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID46336180
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(C)ccc2N(C)S3(=O)=O)c1
InChIInChI=1S/C21H20N4O4S2/c1-13-7-8-17-16(9-13)20-18(31(27,28)25(17)2)11-22-21(24-20)30-12-19(26)23-14-5-4-6-15(10-14)29-3/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyLHJTWIUVYJWCAR-UHFFFAOYSA-N
XLogP3.33
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20938733
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 46336220
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 20938884
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide
CID 46336228
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 20938858
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 46336131
N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 22424750
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 46336099
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757

Frequently Asked Questions

What is the IUPAC name of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide (CID 46336180) is 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(C)ccc2N(C)S3(=O)=O)c1.
What is the InChIKey of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is LHJTWIUVYJWCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-13-7-8-17-16(9-13)20-18(31(27,28)25(17)2)11-22-21(24-20)30-12-19(26)23-14-5-4-6-15(10-14)29-3/h4-11H,12H2,1-3H3,(H,23,26).
What are the key properties of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 456.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46336180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).