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

C24H22ClF3N4O4S3 — CID 170570232

IUPAC7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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)sc1C1=CCS(=O)(=O)CC1
InChIInChI=1S/C24H22ClF3N4O4S3/c1-38(33,34)20-10-19(37-22(20)13-3-6-39(35,36)7-4-13)21-16(24(26,27)28)12-30-23(32-21)31-18-9-14-2-5-29-11-15(14)8-17(18)25/h3,8-10,12,29H,2,4-7,11H2,1H3,(H,30,31,32)
InChIKeyMWFBTNVJOFVPNP-UHFFFAOYSA-N
MW619.11 g/mol
LogP4.87
Rot. Bonds5

About 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 170570232) has the molecular formula C24H22ClF3N4O4S3 and a molecular weight of 619.11 g/mol. Its IUPAC name is 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID170570232
Molecular FormulaC24H22ClF3N4O4S3
Molecular Weight619.11 g/mol
Exact Mass618.04
IUPAC Name7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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)sc1C1=CCS(=O)(=O)CC1
InChIInChI=1S/C24H22ClF3N4O4S3/c1-38(33,34)20-10-19(37-22(20)13-3-6-39(35,36)7-4-13)21-16(24(26,27)28)12-30-23(32-21)31-18-9-14-2-5-29-11-15(14)8-17(18)25/h3,8-10,12,29H,2,4-7,11H2,1H3,(H,30,31,32)
InChIKeyMWFBTNVJOFVPNP-UHFFFAOYSA-N
XLogP4.87
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.11
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 170570232) is 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-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)sc1C1=CCS(=O)(=O)CC1.
What is the InChIKey of 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is MWFBTNVJOFVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4S3/c1-38(33,34)20-10-19(37-22(20)13-3-6-39(35,36)7-4-13)21-16(24(26,27)28)12-30-23(32-21)31-18-9-14-2-5-29-11-15(14)8-17(18)25/h3,8-10,12,29H,2,4-7,11H2,1H3,(H,30,31,32).
What are the key properties of 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-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-3,6-dihydro-2H-thiopyran-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 619.11 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 170570232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).