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

C23H26ClNO8S — CID 68838038

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C23H26ClNO8S/c1-23(2,3)33-22(30)25-9-7-14(8-10-25)32-15-6-4-5-13(11-15)19-17(24)18(31-12-16(26)27)20(34-19)21(28)29/h4-6,11,14H,7-10,12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyZMMFDUASZMQHOT-UHFFFAOYSA-N
MW511.98 g/mol
LogP5.01
Rot. Bonds7

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

3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid (PubChem CID 68838038) has the molecular formula C23H26ClNO8S and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
PubChem CID68838038
Molecular FormulaC23H26ClNO8S
Molecular Weight511.98 g/mol
Exact Mass511.11
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CC1
InChIInChI=1S/C23H26ClNO8S/c1-23(2,3)33-22(30)25-9-7-14(8-10-25)32-15-6-4-5-13(11-15)19-17(24)18(31-12-16(26)27)20(34-19)21(28)29/h4-6,11,14H,7-10,12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyZMMFDUASZMQHOT-UHFFFAOYSA-N
XLogP5.01
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 55.01
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]oxyphenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid (CID 68838038) is 3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]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]oxyphenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Oc2cccc(-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]oxyphenyl]thiophene-2-carboxylic acid?
The InChIKey is ZMMFDUASZMQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO8S/c1-23(2,3)33-22(30)25-9-7-14(8-10-25)32-15-6-4-5-13(11-15)19-17(24)18(31-12-16(26)27)20(34-19)21(28)29/h4-6,11,14H,7-10,12H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 511.98 g/mol, XLogP of 5.01, 7 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]oxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68838038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).