4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide

C27H39NO5S2 — CID 172686343

IUPAC4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide
SMILESCCc1sc(C(=O)CCc2cc(C)c(OCC(O)CCS(N)(=O)=O)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C27H39NO5S2/c1-6-24-22-15-27(4,5)11-9-21(22)26(34-24)23(30)8-7-19-13-17(2)25(18(3)14-19)33-16-20(29)10-12-35(28,31)32/h13-14,20,29H,6-12,15-16H2,1-5H3,(H2,28,31,32)
InChIKeyBBWSPIFPMVWIAY-UHFFFAOYSA-N
MW521.75 g/mol
LogP4.68
Rot. Bonds11

About 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide

4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide (PubChem CID 172686343) has the molecular formula C27H39NO5S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide
PubChem CID172686343
Molecular FormulaC27H39NO5S2
Molecular Weight521.75 g/mol
Exact Mass521.23
IUPAC Name4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide
SMILESCCc1sc(C(=O)CCc2cc(C)c(OCC(O)CCS(N)(=O)=O)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C27H39NO5S2/c1-6-24-22-15-27(4,5)11-9-21(22)26(34-24)23(30)8-7-19-13-17(2)25(18(3)14-19)33-16-20(29)10-12-35(28,31)32/h13-14,20,29H,6-12,15-16H2,1-5H3,(H2,28,31,32)
InChIKeyBBWSPIFPMVWIAY-UHFFFAOYSA-N
XLogP4.68
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.75
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide?
The IUPAC name of 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide (CID 172686343) is 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide.
What is the SMILES notation for 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide?
The canonical SMILES for 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide is CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CCS(N)(=O)=O)c(C)c2)c2c1CC(C)(C)CC2.
What is the InChIKey of 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide?
The InChIKey is BBWSPIFPMVWIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5S2/c1-6-24-22-15-27(4,5)11-9-21(22)26(34-24)23(30)8-7-19-13-17(2)25(18(3)14-19)33-16-20(29)10-12-35(28,31)32/h13-14,20,29H,6-12,15-16H2,1-5H3,(H2,28,31,32).
What are the key properties of 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide?
4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide has a molecular weight of 521.75 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]-3-hydroxybutane-1-sulfonamide is sourced from PubChem (CID 172686343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).