3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid

C24H28ClNO8S — CID 68834871

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C24H28ClNO8S/c1-24(2,3)34-23(31)26-9-7-14(8-10-26)12-32-16-6-4-5-15(11-16)20-18(25)19(33-13-17(27)28)21(35-20)22(29)30/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyZCYFHEOFIQJHHT-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.26
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834871) has the molecular formula C24H28ClNO8S and a molecular weight of 526.01 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID68834871
Molecular FormulaC24H28ClNO8S
Molecular Weight526.01 g/mol
Exact Mass525.12
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C24H28ClNO8S/c1-24(2,3)34-23(31)26-9-7-14(8-10-26)12-32-16-6-4-5-15(11-16)20-18(25)19(33-13-17(27)28)21(35-20)22(29)30/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyZCYFHEOFIQJHHT-UHFFFAOYSA-N
XLogP5.26
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 68834871) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(COc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZCYFHEOFIQJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO8S/c1-24(2,3)34-23(31)26-9-7-14(8-10-26)12-32-16-6-4-5-15(11-16)20-18(25)19(33-13-17(27)28)21(35-20)22(29)30/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 526.01 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).