N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide

C25H33NO3S — CID 57437384

IUPACN-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide
SMILESCCc1sc(C(=O)CCc2cc(C)c(NC(=O)CO)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C25H33NO3S/c1-6-21-19-13-25(4,5)10-9-18(19)24(30-21)20(28)8-7-17-11-15(2)23(16(3)12-17)26-22(29)14-27/h11-12,27H,6-10,13-14H2,1-5H3,(H,26,29)
InChIKeyROHWUYUDZJWMIZ-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.19
Rot. Bonds7

About N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide

N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide (PubChem CID 57437384) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide
PubChem CID57437384
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC NameN-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide
SMILESCCc1sc(C(=O)CCc2cc(C)c(NC(=O)CO)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C25H33NO3S/c1-6-21-19-13-25(4,5)10-9-18(19)24(30-21)20(28)8-7-17-11-15(2)23(16(3)12-17)26-22(29)14-27/h11-12,27H,6-10,13-14H2,1-5H3,(H,26,29)
InChIKeyROHWUYUDZJWMIZ-UHFFFAOYSA-N
XLogP5.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide (CID 57437384) is N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide is CCc1sc(C(=O)CCc2cc(C)c(NC(=O)CO)c(C)c2)c2c1CC(C)(C)CC2.
What is the InChIKey of N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide?
The InChIKey is ROHWUYUDZJWMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-6-21-19-13-25(4,5)10-9-18(19)24(30-21)20(28)8-7-17-11-15(2)23(16(3)12-17)26-22(29)14-27/h11-12,27H,6-10,13-14H2,1-5H3,(H,26,29).
What are the key properties of N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide?
N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide has a molecular weight of 427.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]-2-hydroxyacetamide is sourced from PubChem (CID 57437384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).