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

C18H22N4O3S2 — CID 46336228

IUPAC2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(C)ccc1N(C)S2(=O)=O
InChIInChI=1S/C18H22N4O3S2/c1-5-22(6-2)16(23)11-26-18-19-10-15-17(20-18)13-9-12(3)7-8-14(13)21(4)27(15,24)25/h7-10H,5-6,11H2,1-4H3
InChIKeyOUBARCGCUGQBGP-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.55
Rot. Bonds5

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

2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 46336228) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID46336228
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(C)ccc1N(C)S2(=O)=O
InChIInChI=1S/C18H22N4O3S2/c1-5-22(6-2)16(23)11-26-18-19-10-15-17(20-18)13-9-12(3)7-8-14(13)21(4)27(15,24)25/h7-10H,5-6,11H2,1-4H3
InChIKeyOUBARCGCUGQBGP-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 46336220
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46336180
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 46336157
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 20938858
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 46336171
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331841
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 46336155
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938832
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

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,N-diethylacetamide?
The IUPAC name of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide (CID 46336228) is 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(C)ccc1N(C)S2(=O)=O.
What is the InChIKey of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is OUBARCGCUGQBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-5-22(6-2)16(23)11-26-18-19-10-15-17(20-18)13-9-12(3)7-8-14(13)21(4)27(15,24)25/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 406.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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,N-diethylacetamide is sourced from PubChem (CID 46336228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).