1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone

C25H29NO2S — CID 88897642

IUPAC1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone
SMILESCNC[C@H](C)c1ccc(-c2c(OC)cc(C)c(C)c2-c2ccsc2C(C)=O)cc1
InChIInChI=1S/C25H29NO2S/c1-15-13-22(28-6)24(20-9-7-19(8-10-20)16(2)14-26-5)23(17(15)3)21-11-12-29-25(21)18(4)27/h7-13,16,26H,14H2,1-6H3/t16-/m0/s1
InChIKeyZUICBXKIXIQIRW-INIZCTEOSA-N
MW407.58 g/mol
LogP6.23
Rot. Bonds7

About 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone

1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone (PubChem CID 88897642) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone
PubChem CID88897642
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone
SMILESCNC[C@H](C)c1ccc(-c2c(OC)cc(C)c(C)c2-c2ccsc2C(C)=O)cc1
InChIInChI=1S/C25H29NO2S/c1-15-13-22(28-6)24(20-9-7-19(8-10-20)16(2)14-26-5)23(17(15)3)21-11-12-29-25(21)18(4)27/h7-13,16,26H,14H2,1-6H3/t16-/m0/s1
InChIKeyZUICBXKIXIQIRW-INIZCTEOSA-N
XLogP6.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone (CID 88897642) is 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone is CNC[C@H](C)c1ccc(-c2c(OC)cc(C)c(C)c2-c2ccsc2C(C)=O)cc1.
What is the InChIKey of 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone?
The InChIKey is ZUICBXKIXIQIRW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-15-13-22(28-6)24(20-9-7-19(8-10-20)16(2)14-26-5)23(17(15)3)21-11-12-29-25(21)18(4)27/h7-13,16,26H,14H2,1-6H3/t16-/m0/s1.
What are the key properties of 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone?
1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone has a molecular weight of 407.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methoxy-2,3-dimethyl-6-[4-[(2R)-1-(methylamino)propan-2-yl]phenyl]phenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 88897642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).