2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid

C24H27NO5S — CID 68571836

IUPAC2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(=C2c3cc(CC(=O)O)ccc3OCc3ccsc32)CC1
InChIInChI=1S/C24H27NO5S/c1-24(2,3)30-23(28)25-9-6-16(7-10-25)21-18-12-15(13-20(26)27)4-5-19(18)29-14-17-8-11-31-22(17)21/h4-5,8,11-12H,6-7,9-10,13-14H2,1-3H3,(H,26,27)
InChIKeyCAZYZQARMRMBNJ-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.10
Rot. Bonds2

About 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid

2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid (PubChem CID 68571836) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
PubChem CID68571836
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(=C2c3cc(CC(=O)O)ccc3OCc3ccsc32)CC1
InChIInChI=1S/C24H27NO5S/c1-24(2,3)30-23(28)25-9-6-16(7-10-25)21-18-12-15(13-20(26)27)4-5-19(18)29-14-17-8-11-31-22(17)21/h4-5,8,11-12H,6-7,9-10,13-14H2,1-3H3,(H,26,27)
InChIKeyCAZYZQARMRMBNJ-UHFFFAOYSA-N
XLogP5.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine
CID 158197436
ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
CID 58820385
2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
CID 67167623
tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
CID 71305794
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
CID 59641772
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]acetic acid
CID 84812091
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid
CID 10178685
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848

Frequently Asked Questions

What is the IUPAC name of 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The IUPAC name of 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid (CID 68571836) is 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid.
What is the SMILES notation for 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The canonical SMILES for 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(=C2c3cc(CC(=O)O)ccc3OCc3ccsc32)CC1.
What is the InChIKey of 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
The InChIKey is CAZYZQARMRMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-24(2,3)30-23(28)25-9-6-16(7-10-25)21-18-12-15(13-20(26)27)4-5-19(18)29-14-17-8-11-31-22(17)21/h4-5,8,11-12H,6-7,9-10,13-14H2,1-3H3,(H,26,27).
What are the key properties of 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid?
2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid has a molecular weight of 441.55 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid is sourced from PubChem (CID 68571836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).