7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C25H23F6N5O3S2 — CID 168888682

IUPAC7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(CC(F)(F)F)CCS4(=O)=O)n1)CCNC2
InChIInChI=1S/C25H23F6N5O3S2/c1-2-13-7-15-10-32-4-3-14(15)8-17(13)34-23-33-11-16(25(29,30)31)20(35-23)18-9-19-21(40-18)22(37)36(12-24(26,27)28)5-6-41(19,38)39/h7-9,11,32H,2-6,10,12H2,1H3,(H,33,34,35)
InChIKeyKJDSZXDJDCOEHZ-UHFFFAOYSA-N
MW619.61 g/mol
LogP4.97
Rot. Bonds5

About 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888682) has the molecular formula C25H23F6N5O3S2 and a molecular weight of 619.61 g/mol. Its IUPAC name is 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888682
Molecular FormulaC25H23F6N5O3S2
Molecular Weight619.61 g/mol
Exact Mass619.11
IUPAC Name7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(CC(F)(F)F)CCS4(=O)=O)n1)CCNC2
InChIInChI=1S/C25H23F6N5O3S2/c1-2-13-7-15-10-32-4-3-14(15)8-17(13)34-23-33-11-16(25(29,30)31)20(35-23)18-9-19-21(40-18)22(37)36(12-24(26,27)28)5-6-41(19,38)39/h7-9,11,32H,2-6,10,12H2,1H3,(H,33,34,35)
InChIKeyKJDSZXDJDCOEHZ-UHFFFAOYSA-N
XLogP4.97
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-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-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888682) is 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(CC(F)(F)F)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]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is KJDSZXDJDCOEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O3S2/c1-2-13-7-15-10-32-4-3-14(15)8-17(13)34-23-33-11-16(25(29,30)31)20(35-23)18-9-19-21(40-18)22(37)36(12-24(26,27)28)5-6-41(19,38)39/h7-9,11,32H,2-6,10,12H2,1H3,(H,33,34,35).
What are the key properties of 7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 619.61 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).