(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone

C29H28F2IN2O3PS — CID 153334488

IUPAC(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OPI)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C29H28F2IN2O3PS/c1-17-12-19(31)13-18(2)26(17)27(35)29-28(24-9-8-23(37-38-32)14-25(24)39-29)36-22-6-4-20(5-7-22)33-21-15-34(16-21)11-3-10-30/h4-9,12-14,21,33,38H,3,10-11,15-16H2,1-2H3
InChIKeyPWULUFXQALVJMJ-UHFFFAOYSA-N
MW680.50 g/mol
LogP8.46
Rot. Bonds11

About (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone (PubChem CID 153334488) has the molecular formula C29H28F2IN2O3PS and a molecular weight of 680.50 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
PubChem CID153334488
Molecular FormulaC29H28F2IN2O3PS
Molecular Weight680.50 g/mol
Exact Mass680.06
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OPI)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C29H28F2IN2O3PS/c1-17-12-19(31)13-18(2)26(17)27(35)29-28(24-9-8-23(37-38-32)14-25(24)39-29)36-22-6-4-20(5-7-22)33-21-15-34(16-21)11-3-10-30/h4-9,12-14,21,33,38H,3,10-11,15-16H2,1-2H3
InChIKeyPWULUFXQALVJMJ-UHFFFAOYSA-N
XLogP8.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.50
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
CID 170212816
CID 153334484
CID 153334484
[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163538813
(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 139408886
[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate
CID 146382138
[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[[(3S)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone
CID 163770644
diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate
CID 151321354
(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
CID 153334496
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone
CID 153334486
[3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 147355957
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone (CID 153334488) is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(OPI)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone?
The InChIKey is PWULUFXQALVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2IN2O3PS/c1-17-12-19(31)13-18(2)26(17)27(35)29-28(24-9-8-23(37-38-32)14-25(24)39-29)36-22-6-4-20(5-7-22)33-21-15-34(16-21)11-3-10-30/h4-9,12-14,21,33,38H,3,10-11,15-16H2,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone has a molecular weight of 680.50 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 153334488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).