3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid

C25H28N4O7S2 — CID 68838253

IUPAC3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NC3CCN(c4ccc(NS(C)(=O)=O)cn4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H28N4O7S2/c1-15-22(36-14-21(30)31)24(25(32)33)37-23(15)16-4-3-5-18(12-16)27-17-8-10-29(11-9-17)20-7-6-19(13-26-20)28-38(2,34)35/h3-7,12-13,17,27-28H,8-11,14H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyDYSYFQUPIYZEFQ-UHFFFAOYSA-N
MW560.65 g/mol
LogP3.73
Rot. Bonds10

About 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68838253) has the molecular formula C25H28N4O7S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68838253
Molecular FormulaC25H28N4O7S2
Molecular Weight560.65 g/mol
Exact Mass560.14
IUPAC Name3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NC3CCN(c4ccc(NS(C)(=O)=O)cn4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H28N4O7S2/c1-15-22(36-14-21(30)31)24(25(32)33)37-23(15)16-4-3-5-18(12-16)27-17-8-10-29(11-9-17)20-7-6-19(13-26-20)28-38(2,34)35/h3-7,12-13,17,27-28H,8-11,14H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyDYSYFQUPIYZEFQ-UHFFFAOYSA-N
XLogP3.73
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68838253) is 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(NC3CCN(c4ccc(NS(C)(=O)=O)cn4)CC3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is DYSYFQUPIYZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S2/c1-15-22(36-14-21(30)31)24(25(32)33)37-23(15)16-4-3-5-18(12-16)27-17-8-10-29(11-9-17)20-7-6-19(13-26-20)28-38(2,34)35/h3-7,12-13,17,27-28H,8-11,14H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 560.65 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68838253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).