7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C26H26F3N5O3S2 — CID 168888734

IUPAC7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1Cc2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(C3CC3)c2C1
InChIInChI=1S/C26H26F3N5O3S2/c1-3-34-12-15-6-7-18(21(14-4-5-14)16(15)13-34)31-25-30-11-17(26(27,28)29)22(32-25)19-10-20-23(38-19)24(35)33(2)8-9-39(20,36)37/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,30,31,32)
InChIKeyIOUOGTORDXMWDO-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.04
Rot. Bonds5

About 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 168888734) has the molecular formula C26H26F3N5O3S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 CID168888734
Molecular FormulaC26H26F3N5O3S2
Molecular Weight577.65 g/mol
Exact Mass577.14
IUPAC Name7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1Cc2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(C3CC3)c2C1
InChIInChI=1S/C26H26F3N5O3S2/c1-3-34-12-15-6-7-18(21(14-4-5-14)16(15)13-34)31-25-30-11-17(26(27,28)29)22(32-25)19-10-20-23(38-19)24(35)33(2)8-9-39(20,36)37/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,30,31,32)
InChIKeyIOUOGTORDXMWDO-UHFFFAOYSA-N
XLogP5.04
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 168888734) is 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 CCN1Cc2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(C3CC3)c2C1.
What is the InChIKey of 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 IOUOGTORDXMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S2/c1-3-34-12-15-6-7-18(21(14-4-5-14)16(15)13-34)31-25-30-11-17(26(27,28)29)22(32-25)19-10-20-23(38-19)24(35)33(2)8-9-39(20,36)37/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,30,31,32).
What are the key properties of 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 577.65 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4-cyclopropyl-2-ethyl-1,3-dihydroisoindol-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 168888734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).