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

C23H21ClF3N5O3S2 — CID 168888538

About 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-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-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888538) has the molecular formula C23H21ClF3N5O3S2 and a molecular weight of 572.03 g/mol. Its IUPAC name is 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168888538
• Molecular Formula: C23H21ClF3N5O3S2
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.07
• IUPAC Name: 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5c(cc4Cl)CCNC5)ncc3C(F)(F)F)sc2C1=O
• InChI: InChI=1S/C23H21ClF3N5O3S2/c1-2-32-5-6-37(34,35)18-9-17(36-20(18)21(32)33)19-14(23(25,26)27)11-29-22(31-19)30-16-8-13-10-28-4-3-12(13)7-15(16)24/h7-9,11,28H,2-6,10H2,1H3,(H,29,30,31)
• InChIKey: QHTJIJKBCPVLRT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethyl-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-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888538) is 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-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-ethyl-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-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5c(cc4Cl)CCNC5)ncc3C(F)(F)F)sc2C1=O.

What is the InChIKey of 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is QHTJIJKBCPVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3S2/c1-2-32-5-6-37(34,35)18-9-17(36-20(18)21(32)33)19-14(23(25,26)27)11-29-22(31-19)30-16-8-13-10-28-4-3-12(13)7-15(16)24/h7-9,11,28H,2-6,10H2,1H3,(H,29,30,31).

What are the key properties of 7-[2-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-ethyl-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-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 572.03 g/mol, XLogP of 4.52, 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-ethyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).