7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C23H23ClF3N5O4S3 — CID 168889153

IUPAC7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H23ClF3N5O4S3/c1-38(33,34)19-10-18(37-21(19)32-4-6-39(35,36)7-5-32)20-15(23(25,26)27)12-29-22(31-20)30-17-9-13-2-3-28-11-14(13)8-16(17)24/h8-10,12,28H,2-7,11H2,1H3,(H,29,30,31)
InChIKeyYABUPHBEXQBUQP-UHFFFAOYSA-N
MW622.12 g/mol
LogP3.90
Rot. Bonds5

About 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168889153) has the molecular formula C23H23ClF3N5O4S3 and a molecular weight of 622.12 g/mol. Its IUPAC name is 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168889153
Molecular FormulaC23H23ClF3N5O4S3
Molecular Weight622.12 g/mol
Exact Mass621.06
IUPAC Name7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H23ClF3N5O4S3/c1-38(33,34)19-10-18(37-21(19)32-4-6-39(35,36)7-5-32)20-15(23(25,26)27)12-29-22(31-20)30-17-9-13-2-3-28-11-14(13)8-16(17)24/h8-10,12,28H,2-7,11H2,1H3,(H,29,30,31)
InChIKeyYABUPHBEXQBUQP-UHFFFAOYSA-N
XLogP3.90
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.12
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-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-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168889153) is 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is YABUPHBEXQBUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O4S3/c1-38(33,34)19-10-18(37-21(19)32-4-6-39(35,36)7-5-32)20-15(23(25,26)27)12-29-22(31-20)30-17-9-13-2-3-28-11-14(13)8-16(17)24/h8-10,12,28H,2-7,11H2,1H3,(H,29,30,31).
What are the key properties of 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 622.12 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168889153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).