2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid

C22H25N3O4S2 — CID 59555483

IUPAC2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc(N2CC(C)N(S(=O)(=O)c3ccc4scc(CC(=O)O)c4c3)CC2C)nc1
InChIInChI=1S/C22H25N3O4S2/c1-14-4-7-21(23-10-14)24-11-16(3)25(12-15(24)2)31(28,29)18-5-6-20-19(9-18)17(13-30-20)8-22(26)27/h4-7,9-10,13,15-16H,8,11-12H2,1-3H3,(H,26,27)
InChIKeyJDMWGGQWRPCGGF-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.52
Rot. Bonds5

About 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid

2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid (PubChem CID 59555483) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid
PubChem CID59555483
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc(N2CC(C)N(S(=O)(=O)c3ccc4scc(CC(=O)O)c4c3)CC2C)nc1
InChIInChI=1S/C22H25N3O4S2/c1-14-4-7-21(23-10-14)24-11-16(3)25(12-15(24)2)31(28,29)18-5-6-20-19(9-18)17(13-30-20)8-22(26)27/h4-7,9-10,13,15-16H,8,11-12H2,1-3H3,(H,26,27)
InChIKeyJDMWGGQWRPCGGF-UHFFFAOYSA-N
XLogP3.52
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid (CID 59555483) is 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid is Cc1ccc(N2CC(C)N(S(=O)(=O)c3ccc4scc(CC(=O)O)c4c3)CC2C)nc1.
What is the InChIKey of 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid?
The InChIKey is JDMWGGQWRPCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-14-4-7-21(23-10-14)24-11-16(3)25(12-15(24)2)31(28,29)18-5-6-20-19(9-18)17(13-30-20)8-22(26)27/h4-7,9-10,13,15-16H,8,11-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid?
2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid has a molecular weight of 459.59 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 59555483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).