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

C25H23ClF3N5O3S2 — CID 168888553

IUPAC7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4cc5c(cc4Cl)CCNC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CCC1
InChIInChI=1S/C25H23ClF3N5O3S2/c26-17-8-13-4-5-30-11-14(13)9-18(17)32-24-31-12-16(25(27,28)29)21(33-24)19-10-20-22(38-19)23(35)34(15-2-1-3-15)6-7-39(20,36)37/h8-10,12,15,30H,1-7,11H2,(H,31,32,33)
InChIKeyYFIXRTWTQXXSAE-UHFFFAOYSA-N
MW598.07 g/mol
LogP5.05
Rot. Bonds4

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

7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888553) has the molecular formula C25H23ClF3N5O3S2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888553
Molecular FormulaC25H23ClF3N5O3S2
Molecular Weight598.07 g/mol
Exact Mass597.09
IUPAC Name7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4cc5c(cc4Cl)CCNC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CCC1
InChIInChI=1S/C25H23ClF3N5O3S2/c26-17-8-13-4-5-30-11-14(13)9-18(17)32-24-31-12-16(25(27,28)29)21(33-24)19-10-20-22(38-19)23(35)34(15-2-1-3-15)6-7-39(20,36)37/h8-10,12,15,30H,1-7,11H2,(H,31,32,33)
InChIKeyYFIXRTWTQXXSAE-UHFFFAOYSA-N
XLogP5.05
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-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-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888553) is 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4cc5c(cc4Cl)CCNC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CCC1.
What is the InChIKey of 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is YFIXRTWTQXXSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3S2/c26-17-8-13-4-5-30-11-14(13)9-18(17)32-24-31-12-16(25(27,28)29)21(33-24)19-10-20-22(38-19)23(35)34(15-2-1-3-15)6-7-39(20,36)37/h8-10,12,15,30H,1-7,11H2,(H,31,32,33).
What are the key properties of 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 598.07 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).