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

C25H26ClF3N6O3S2 — CID 168888981

IUPAC7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(Cl)c2)CC1
InChIInChI=1S/C25H26ClF3N6O3S2/c1-3-34-6-8-35(9-7-34)15-4-5-18(17(26)12-15)31-24-30-14-16(25(27,28)29)21(32-24)19-13-20-22(39-19)23(36)33(2)10-11-40(20,37)38/h4-5,12-14H,3,6-11H2,1-2H3,(H,30,31,32)
InChIKeyYYGWCTLKVOKXTH-UHFFFAOYSA-N
MW615.10 g/mol
LogP4.62
Rot. Bonds5

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

7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888981) has the molecular formula C25H26ClF3N6O3S2 and a molecular weight of 615.10 g/mol. Its IUPAC name is 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888981
Molecular FormulaC25H26ClF3N6O3S2
Molecular Weight615.10 g/mol
Exact Mass614.11
IUPAC Name7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(Cl)c2)CC1
InChIInChI=1S/C25H26ClF3N6O3S2/c1-3-34-6-8-35(9-7-34)15-4-5-18(17(26)12-15)31-24-30-14-16(25(27,28)29)21(32-24)19-13-20-22(39-19)23(36)33(2)10-11-40(20,37)38/h4-5,12-14H,3,6-11H2,1-2H3,(H,30,31,32)
InChIKeyYYGWCTLKVOKXTH-UHFFFAOYSA-N
XLogP4.62
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.10
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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

5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
CID 89419871
US20250144094, Example 204
CID 168888538
US20250144094, Example 368
CID 168888551
US20250144094, Example 202
CID 168888553
US20250144094, Example 200
CID 168888582
US20250144094, Example 280
CID 168888590
US20250144094, Example 323
CID 168888616
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 381
CID 168888633
US20250144094, Example 188
CID 168888668
US20250144094, Example 350
CID 168888675

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888981) is 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(Cl)c2)CC1.
What is the InChIKey of 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is YYGWCTLKVOKXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3S2/c1-3-34-6-8-35(9-7-34)15-4-5-18(17(26)12-15)31-24-30-14-16(25(27,28)29)21(32-24)19-13-20-22(39-19)23(36)33(2)10-11-40(20,37)38/h4-5,12-14H,3,6-11H2,1-2H3,(H,30,31,32).
What are the key properties of 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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 615.10 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-chloro-4-(4-ethylpiperazin-1-yl)anilino]-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 168888981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).