methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate

C23H28N2O5S2 — CID 90850820

IUPACmethyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(=C1CCN(CCNS(C)(=O)=O)CC1)c1sccc1CO2
InChIInChI=1S/C23H28N2O5S2/c1-29-21(26)14-16-3-4-20-19(13-16)22(23-18(15-30-20)7-12-31-23)17-5-9-25(10-6-17)11-8-24-32(2,27)28/h3-4,7,12-13,24H,5-6,8-11,14-15H2,1-2H3
InChIKeyPWVOFIMWAZVTFM-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate

methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate (PubChem CID 90850820) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate
PubChem CID90850820
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Namemethyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(=C1CCN(CCNS(C)(=O)=O)CC1)c1sccc1CO2
InChIInChI=1S/C23H28N2O5S2/c1-29-21(26)14-16-3-4-20-19(13-16)22(23-18(15-30-20)7-12-31-23)17-5-9-25(10-6-17)11-8-24-32(2,27)28/h3-4,7,12-13,24H,5-6,8-11,14-15H2,1-2H3
InChIKeyPWVOFIMWAZVTFM-UHFFFAOYSA-N
XLogP2.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate?
The IUPAC name of methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate (CID 90850820) is methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate.
What is the SMILES notation for methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate?
The canonical SMILES for methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate is COC(=O)Cc1ccc2c(c1)C(=C1CCN(CCNS(C)(=O)=O)CC1)c1sccc1CO2.
What is the InChIKey of methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate?
The InChIKey is PWVOFIMWAZVTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-29-21(26)14-16-3-4-20-19(13-16)22(23-18(15-30-20)7-12-31-23)17-5-9-25(10-6-17)11-8-24-32(2,27)28/h3-4,7,12-13,24H,5-6,8-11,14-15H2,1-2H3.
What are the key properties of methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate?
methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate has a molecular weight of 476.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate is sourced from PubChem (CID 90850820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).