N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

C28H26N4O3S2 — CID 20938832

IUPACN-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccccc2C)S3(=O)=O)c(C)c1
InChIInChI=1S/C28H26N4O3S2/c1-18-12-13-23(20(3)14-18)30-26(33)17-36-28-29-15-25-27(31-28)22-10-6-7-11-24(22)32(37(25,34)35)16-21-9-5-4-8-19(21)2/h4-15H,16-17H2,1-3H3,(H,30,33)
InChIKeyCKEIYMBTMJBTPF-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.51
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (PubChem CID 20938832) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
PubChem CID20938832
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC NameN-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccccc2C)S3(=O)=O)c(C)c1
InChIInChI=1S/C28H26N4O3S2/c1-18-12-13-23(20(3)14-18)30-26(33)17-36-28-29-15-25-27(31-28)22-10-6-7-11-24(22)32(37(25,34)35)16-21-9-5-4-8-19(21)2/h4-15H,16-17H2,1-3H3,(H,30,33)
InChIKeyCKEIYMBTMJBTPF-UHFFFAOYSA-N
XLogP5.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938800
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 20938777
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-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 20938884
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 20938899
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (CID 20938832) is N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(Cc2ccccc2C)S3(=O)=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
The InChIKey is CKEIYMBTMJBTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-18-12-13-23(20(3)14-18)30-26(33)17-36-28-29-15-25-27(31-28)22-10-6-7-11-24(22)32(37(25,34)35)16-21-9-5-4-8-19(21)2/h4-15H,16-17H2,1-3H3,(H,30,33).
What are the key properties of N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide has a molecular weight of 530.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 20938832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).