6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine

C20H17ClF3N5OS3 — CID 170570009

About 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine

6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine (PubChem CID 170570009) has the molecular formula C20H17ClF3N5OS3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine.

Molecular Properties

• Compound Name: 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine
• PubChem CID: 170570009
• Molecular Formula: C20H17ClF3N5OS3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.02
• IUPAC Name: 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine
• SMILES: CN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)S(=O)NCCS5)n3)cc2C1
• InChI: InChI=1S/C20H17ClF3N5OS3/c1-29-8-10-4-13(21)14(5-11(10)9-29)27-19-25-7-12(20(22,23)24)17(28-19)15-6-16-18(32-15)33(30)26-2-3-31-16/h4-7,26H,2-3,8-9H2,1H3,(H,25,27,28)
• InChIKey: DMXSCBILXDENGM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine?

The IUPAC name of 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine (CID 170570009) is 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine.

What is the SMILES notation for 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine?

The canonical SMILES for 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine is CN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)S(=O)NCCS5)n3)cc2C1.

What is the InChIKey of 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine?

The InChIKey is DMXSCBILXDENGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5OS3/c1-29-8-10-4-13(21)14(5-11(10)9-29)27-19-25-7-12(20(22,23)24)17(28-19)15-6-16-18(32-15)33(30)26-2-3-31-16/h4-7,26H,2-3,8-9H2,1H3,(H,25,27,28).

What are the key properties of 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine?

6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine has a molecular weight of 532.04 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 170570009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).