7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol

C26H28F3N5O4S2 — CID 168889666

IUPAC7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(O)N(C3COC3)CCS4(=O)=O)n1)CCNC2
InChIInChI=1S/C26H28F3N5O4S2/c1-2-14-7-16-10-30-4-3-15(16)8-19(14)32-25-31-11-18(26(27,28)29)22(33-25)20-9-21-23(39-20)24(35)34(17-12-38-13-17)5-6-40(21,36)37/h7-9,11,17,24,30,35H,2-6,10,12-13H2,1H3,(H,31,32,33)
InChIKeyAPGRXGZFAMUFGN-UHFFFAOYSA-N
MW595.67 g/mol
LogP3.65
Rot. Bonds5

About 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol

7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol (PubChem CID 168889666) has the molecular formula C26H28F3N5O4S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol.

Molecular Properties

Compound Name7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol
PubChem CID168889666
Molecular FormulaC26H28F3N5O4S2
Molecular Weight595.67 g/mol
Exact Mass595.15
IUPAC Name7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(O)N(C3COC3)CCS4(=O)=O)n1)CCNC2
InChIInChI=1S/C26H28F3N5O4S2/c1-2-14-7-16-10-30-4-3-15(16)8-19(14)32-25-31-11-18(26(27,28)29)22(33-25)20-9-21-23(39-20)24(35)34(17-12-38-13-17)5-6-40(21,36)37/h7-9,11,17,24,30,35H,2-6,10,12-13H2,1H3,(H,31,32,33)
InChIKeyAPGRXGZFAMUFGN-UHFFFAOYSA-N
XLogP3.65
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol?
The IUPAC name of 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol (CID 168889666) is 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol.
What is the SMILES notation for 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol?
The canonical SMILES for 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(O)N(C3COC3)CCS4(=O)=O)n1)CCNC2.
What is the InChIKey of 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol?
The InChIKey is APGRXGZFAMUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S2/c1-2-14-7-16-10-30-4-3-15(16)8-19(14)32-25-31-11-18(26(27,28)29)22(33-25)20-9-21-23(39-20)24(35)34(17-12-38-13-17)5-6-40(21,36)37/h7-9,11,17,24,30,35H,2-6,10,12-13H2,1H3,(H,31,32,33).
What are the key properties of 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol?
7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol has a molecular weight of 595.67 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-ol is sourced from PubChem (CID 168889666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).