7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C20H15ClF3N7O3S2 — CID 168888582

IUPAC7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5nnn(C)c5cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C20H15ClF3N7O3S2/c1-30-3-4-36(33,34)15-7-14(35-17(15)18(30)32)16-9(20(22,23)24)8-25-19(27-16)26-11-6-12-13(5-10(11)21)31(2)29-28-12/h5-8H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyYAUWZUIBEFFIKV-UHFFFAOYSA-N
MW557.97 g/mol
LogP3.76
Rot. Bonds3

About 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888582) has the molecular formula C20H15ClF3N7O3S2 and a molecular weight of 557.97 g/mol. Its IUPAC name is 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888582
Molecular FormulaC20H15ClF3N7O3S2
Molecular Weight557.97 g/mol
Exact Mass557.03
IUPAC Name7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5nnn(C)c5cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C20H15ClF3N7O3S2/c1-30-3-4-36(33,34)15-7-14(35-17(15)18(30)32)16-9(20(22,23)24)8-25-19(27-16)26-11-6-12-13(5-10(11)21)31(2)29-28-12/h5-8H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyYAUWZUIBEFFIKV-UHFFFAOYSA-N
XLogP3.76
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.97
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Related Compounds

7-(2-((1-(2-(dimethylamino)ethyl)-3-methyl-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-4-methyl-3,4-dihydrothieno[2,3-f][1,4]thiazepin-5(2H)-one 1,1-dioxide
CID 168888685
US20250144094, Example 195
CID 168888981
US20250144094, Example 189
CID 168889027
US20250144094, Example 206
CID 168889137
US20250144094, Example 193
CID 168889206
US20250144094, Example 194
CID 168889708
7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317798
7-[2-[2-Chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 172575517
7-[2-[5-Amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 172575650

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888582) is 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5nnn(C)c5cc4Cl)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is YAUWZUIBEFFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7O3S2/c1-30-3-4-36(33,34)15-7-14(35-17(15)18(30)32)16-9(20(22,23)24)8-25-19(27-16)26-11-6-12-13(5-10(11)21)31(2)29-28-12/h5-8H,3-4H2,1-2H3,(H,25,26,27).
What are the key properties of 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 557.97 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(6-chloro-1-methylbenzotriazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).