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

C23H21ClFN3O2S — CID 56962759

IUPAC[(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(F)ccc4c3Cl)C2)C1
InChIInChI=1S/C23H21ClFN3O2S/c24-20-18-7-6-15(25)10-19(18)31-21(20)23(30)28-12-17(13-28)26-16-8-9-27(11-16)22(29)14-4-2-1-3-5-14/h1-7,10,16-17,26H,8-9,11-13H2/t16-/m0/s1
InChIKeyFCEACLDCDJDALC-INIZCTEOSA-N
MW457.96 g/mol
LogP4.02
Rot. Bonds4

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

[(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 56962759) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID56962759
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC Name[(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(F)ccc4c3Cl)C2)C1
InChIInChI=1S/C23H21ClFN3O2S/c24-20-18-7-6-15(25)10-19(18)31-21(20)23(30)28-12-17(13-28)26-16-8-9-27(11-16)22(29)14-4-2-1-3-5-14/h1-7,10,16-17,26H,8-9,11-13H2/t16-/m0/s1
InChIKeyFCEACLDCDJDALC-INIZCTEOSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2464066
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
(S)-(3-chlorobenzo[b]thiophen-2-yl)(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 44411921
[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
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
(3R)-3-amino-1-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70697124
3-chloro-6-fluoro-N-[3-(morpholin-4-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2329891
3-chloro-6-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 2335634
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 56962759) is [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@H](NC2CN(C(=O)c3sc4cc(F)ccc4c3Cl)C2)C1.
What is the InChIKey of [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is FCEACLDCDJDALC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c24-20-18-7-6-15(25)10-19(18)31-21(20)23(30)28-12-17(13-28)26-16-8-9-27(11-16)22(29)14-4-2-1-3-5-14/h1-7,10,16-17,26H,8-9,11-13H2/t16-/m0/s1.
What are the key properties of [(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 457.96 g/mol, XLogP of 4.02, 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-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 56962759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).