7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C21H18ClF3N4O3S2 — CID 168888704

IUPAC7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESO=S1(=O)CCOCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C21H18ClF3N4O3S2/c22-14-5-12-8-26-2-1-11(12)6-15(14)28-20-27-9-13(21(23,24)25)19(29-20)16-7-18-17(33-16)10-32-3-4-34(18,30)31/h5-7,9,26H,1-4,8,10H2,(H,27,28,29)
InChIKeyLEWAIDHCENAUII-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.57
Rot. Bonds3

About 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888704) has the molecular formula C21H18ClF3N4O3S2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168888704
Molecular FormulaC21H18ClF3N4O3S2
Molecular Weight530.98 g/mol
Exact Mass530.05
IUPAC Name7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESO=S1(=O)CCOCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C21H18ClF3N4O3S2/c22-14-5-12-8-26-2-1-11(12)6-15(14)28-20-27-9-13(21(23,24)25)19(29-20)16-7-18-17(33-16)10-32-3-4-34(18,30)31/h5-7,9,26H,1-4,8,10H2,(H,27,28,29)
InChIKeyLEWAIDHCENAUII-UHFFFAOYSA-N
XLogP4.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888704) is 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is O=S1(=O)CCOCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21.
What is the InChIKey of 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is LEWAIDHCENAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S2/c22-14-5-12-8-26-2-1-11(12)6-15(14)28-20-27-9-13(21(23,24)25)19(29-20)16-7-18-17(33-16)10-32-3-4-34(18,30)31/h5-7,9,26H,1-4,8,10H2,(H,27,28,29).
What are the key properties of 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 530.98 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168888704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).