(3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone

C58H57ClF2N2O6S2 — CID 163460084

About (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone

(3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (PubChem CID 163460084) has the molecular formula C58H57ClF2N2O6S2 and a molecular weight of 1015.68 g/mol. Its IUPAC name is (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

• Compound Name: (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
• PubChem CID: 163460084
• Molecular Formula: C58H57ClF2N2O6S2
• Molecular Weight: 1015.68 g/mol
• Exact Mass: 1014.33
• IUPAC Name: (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
• SMILES: Cc1ccc2c(Cl)c(C(=O)c3ccccc3C)sc2c1.Cc1ccc2c(Oc3ccc(OCCN4CC(CF)C4)cc3)c(C(=O)c3ccccc3C)sc2c1.Oc1ccc(OCCN2CC(CF)C2)cc1
• InChI: InChI=1S/C29H28FNO3S.C17H13ClOS.C12H16FNO2/c1-19-7-12-25-26(15-19)35-29(27(32)24-6-4-3-5-20(24)2)28(25)34-23-10-8-22(9-11-23)33-14-13-31-17-21(16-30)18-31;1-10-7-8-13-14(9-10)20-17(15(13)18)16(19)12-6-4-3-5-11(12)2;13-7-10-8-14(9-10)5-6-16-12-3-1-11(15)2-4-12/h3-12,15,21H,13-14,16-18H2,1-2H3;3-9H,1-2H3;1-4,10,15H,5-9H2
• InChIKey: BNVAWUTXYNOSEC-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.68
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The IUPAC name of (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (CID 163460084) is (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

What is the SMILES notation for (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The canonical SMILES for (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is Cc1ccc2c(Cl)c(C(=O)c3ccccc3C)sc2c1.Cc1ccc2c(Oc3ccc(OCCN4CC(CF)C4)cc3)c(C(=O)c3ccccc3C)sc2c1.Oc1ccc(OCCN2CC(CF)C2)cc1.

What is the InChIKey of (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

The InChIKey is BNVAWUTXYNOSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3S.C17H13ClOS.C12H16FNO2/c1-19-7-12-25-26(15-19)35-29(27(32)24-6-4-3-5-20(24)2)28(25)34-23-10-8-22(9-11-23)33-14-13-31-17-21(16-30)18-31;1-10-7-8-13-14(9-10)20-17(15(13)18)16(19)12-6-4-3-5-11(12)2;13-7-10-8-14(9-10)5-6-16-12-3-1-11(15)2-4-12/h3-12,15,21H,13-14,16-18H2,1-2H3;3-9H,1-2H3;1-4,10,15H,5-9H2.

What are the key properties of (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?

(3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone has a molecular weight of 1015.68 g/mol, XLogP of 13.90, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 163460084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).