2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

C29H25N3O2S — CID 66605661

IUPAC2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1cc2cc(-c3ccccc3)ccc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C29H25N3O2S/c33-28-25-9-5-4-8-21(25)14-32(28)24-17-30(18-24)23-15-31(16-23)29(34)27-13-22-12-20(10-11-26(22)35-27)19-6-2-1-3-7-19/h1-13,23-24H,14-18H2
InChIKeyGJZXRKZHLMJZPE-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.73
Rot. Bonds4

About 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 66605661) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID66605661
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1cc2cc(-c3ccccc3)ccc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C29H25N3O2S/c33-28-25-9-5-4-8-21(25)14-32(28)24-17-30(18-24)23-15-31(16-23)29(34)27-13-22-12-20(10-11-26(22)35-27)19-6-2-1-3-7-19/h1-13,23-24H,14-18H2
InChIKeyGJZXRKZHLMJZPE-UHFFFAOYSA-N
XLogP4.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Cyclobutylpiperazin-1-yl)(3-(piperidine-1-carbonyl)benzo[b]thiophen-5-yl)methanone
CID 52941001
(4-Cyclobutylpiperazin-1-yl)(3-(piperidin-1-ylmethyl)benzo[b]thiophen-5-yl)methanone
CID 52948312
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
2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56925271
(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
CID 122600535
(4-Isopropylpiperazin-1-yl)(3-(piperidine-1-carbonyl)benzo[b]thiophen-5-yl)methanone
CID 52942844
4-[2-(Diethylamino)ethyl]-8-thia-4-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),7(11),9,12,14-hexaene-3,5-dione
CID 44452628
2-(1-Benzothiophen-3-ylmethyl)isoindole-1,3-dione
CID 2732788
(4-Benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone
CID 2810326
2-[(2-Benzo[b]thiophen-3-yl)ethyl]-1,3-isoindolinedione
CID 129873133
2-(1-(5-fluorobenzo[b]thiophene-2-carbonyl)azetidin-3-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 86265376

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 66605661) is 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is O=C(c1cc2cc(-c3ccccc3)ccc2s1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.
What is the InChIKey of 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is GJZXRKZHLMJZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c33-28-25-9-5-4-8-21(25)14-32(28)24-17-30(18-24)23-15-31(16-23)29(34)27-13-22-12-20(10-11-26(22)35-27)19-6-2-1-3-7-19/h1-13,23-24H,14-18H2.
What are the key properties of 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 479.61 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 66605661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).