[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C24H21ClF3N3O2S — CID 56962433

IUPAC[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)C1
InChIInChI=1S/C24H21ClF3N3O2S/c25-20-18-7-6-15(24(26,27)28)10-19(18)34-21(20)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,10,16-17,29H,8-9,11-13H2/t16-/m0/s1
InChIKeyYGAYSTLAUKBCEA-INIZCTEOSA-N
MW507.97 g/mol
LogP4.90
Rot. Bonds4

About [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 56962433) has the molecular formula C24H21ClF3N3O2S and a molecular weight of 507.97 g/mol. Its IUPAC name is [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID56962433
Molecular FormulaC24H21ClF3N3O2S
Molecular Weight507.97 g/mol
Exact Mass507.10
IUPAC Name[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)C1
InChIInChI=1S/C24H21ClF3N3O2S/c25-20-18-7-6-15(24(26,27)28)10-19(18)34-21(20)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,10,16-17,29H,8-9,11-13H2/t16-/m0/s1
InChIKeyYGAYSTLAUKBCEA-INIZCTEOSA-N
XLogP4.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924834
2-[1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924926
N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
CID 56925104
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44533701
3-chloro-6-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 744646
3-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2225463
N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 24819868
3-chloro-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24981492
3-chloro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzothiophene-2-carboxamide
CID 24983220
(3-Chloro-1-benzothiophen-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 137651913

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 56962433) is [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)C1.
What is the InChIKey of [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is YGAYSTLAUKBCEA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2S/c25-20-18-7-6-15(24(26,27)28)10-19(18)34-21(20)23(33)31-12-17(13-31)29-16-8-9-30(11-16)22(32)14-4-2-1-3-5-14/h1-7,10,16-17,29H,8-9,11-13H2/t16-/m0/s1.
What are the key properties of [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 507.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 56962433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).