(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone

C30H30F2N2O3S — CID 139408649

IUPAC(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N[C@@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H30F2N2O3S/c1-18-14-20(32)15-19(2)27(18)28(36)30-29(25-9-6-23(35)16-26(25)38-30)37-24-7-4-21(5-8-24)33-22-10-13-34(17-22)12-3-11-31/h4-9,14-16,22,33,35H,3,10-13,17H2,1-2H3/t22-/m1/s1
InChIKeyRVPXMGMSRLVSOS-JOCHJYFZSA-N
MW536.64 g/mol
LogP7.23
Rot. Bonds9

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

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone (PubChem CID 139408649) has the molecular formula C30H30F2N2O3S and a molecular weight of 536.64 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
PubChem CID139408649
Molecular FormulaC30H30F2N2O3S
Molecular Weight536.64 g/mol
Exact Mass536.19
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N[C@@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H30F2N2O3S/c1-18-14-20(32)15-19(2)27(18)28(36)30-29(25-9-6-23(35)16-26(25)38-30)37-24-7-4-21(5-8-24)33-22-10-13-34(17-22)12-3-11-31/h4-9,14-16,22,33,35H,3,10-13,17H2,1-2H3/t22-/m1/s1
InChIKeyRVPXMGMSRLVSOS-JOCHJYFZSA-N
XLogP7.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone (CID 139408649) is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N[C@@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The InChIKey is RVPXMGMSRLVSOS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H30F2N2O3S/c1-18-14-20(32)15-19(2)27(18)28(36)30-29(25-9-6-23(35)16-26(25)38-30)37-24-7-4-21(5-8-24)33-22-10-13-34(17-22)12-3-11-31/h4-9,14-16,22,33,35H,3,10-13,17H2,1-2H3/t22-/m1/s1.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone has a molecular weight of 536.64 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 139408649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).