2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

C21H25NO3S2 — CID 90632576

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCSC(c4cccs4)CC3)c2O1
InChIInChI=1S/C21H25NO3S2/c1-21(2)13-15-5-3-6-16(20(15)25-21)24-14-19(23)22-9-8-18(27-12-10-22)17-7-4-11-26-17/h3-7,11,18H,8-10,12-14H2,1-2H3
InChIKeyUIUKNJYIJBPKPT-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.55
Rot. Bonds4

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90632576) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
PubChem CID90632576
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCSC(c4cccs4)CC3)c2O1
InChIInChI=1S/C21H25NO3S2/c1-21(2)13-15-5-3-6-16(20(15)25-21)24-14-19(23)22-9-8-18(27-12-10-22)17-7-4-11-26-17/h3-7,11,18H,8-10,12-14H2,1-2H3
InChIKeyUIUKNJYIJBPKPT-UHFFFAOYSA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982196
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 71798806
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
2-[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268504
(2-morpholin-4-yl-2-oxoethyl) 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855749
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 8551288
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 90610605
2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112800709

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (CID 90632576) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCSC(c4cccs4)CC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is UIUKNJYIJBPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-21(2)13-15-5-3-6-16(20(15)25-21)24-14-19(23)22-9-8-18(27-12-10-22)17-7-4-11-26-17/h3-7,11,18H,8-10,12-14H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 403.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90632576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).