(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone

C30H32FNO3S — CID 137488577

IUPAC(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESCCC(CC)NCCc1ccc(Oc2c(C(=O)c3c(C)cc(F)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C30H32FNO3S/c1-5-22(6-2)32-14-13-20-7-10-24(11-8-20)35-29-25-12-9-23(33)17-26(25)36-30(29)28(34)27-18(3)15-21(31)16-19(27)4/h7-12,15-17,22,32-33H,5-6,13-14H2,1-4H3
InChIKeyPTMAQOGUFUXPIB-UHFFFAOYSA-N
MW505.66 g/mol
LogP7.71
Rot. Bonds10

About (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone

(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone (PubChem CID 137488577) has the molecular formula C30H32FNO3S and a molecular weight of 505.66 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
PubChem CID137488577
Molecular FormulaC30H32FNO3S
Molecular Weight505.66 g/mol
Exact Mass505.21
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESCCC(CC)NCCc1ccc(Oc2c(C(=O)c3c(C)cc(F)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C30H32FNO3S/c1-5-22(6-2)32-14-13-20-7-10-24(11-8-20)35-29-25-12-9-23(33)17-26(25)36-30(29)28(34)27-18(3)15-21(31)16-19(27)4/h7-12,15-17,22,32-33H,5-6,13-14H2,1-4H3
InChIKeyPTMAQOGUFUXPIB-UHFFFAOYSA-N
XLogP7.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone (CID 137488577) is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone is CCC(CC)NCCc1ccc(Oc2c(C(=O)c3c(C)cc(F)cc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The InChIKey is PTMAQOGUFUXPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO3S/c1-5-22(6-2)32-14-13-20-7-10-24(11-8-20)35-29-25-12-9-23(33)17-26(25)36-30(29)28(34)27-18(3)15-21(31)16-19(27)4/h7-12,15-17,22,32-33H,5-6,13-14H2,1-4H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone has a molecular weight of 505.66 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(pentan-3-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 137488577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).