2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

C23H22N4O5S2 — CID 66717446

IUPAC2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCOc1ccc2cc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)sc2c1
InChIInChI=1S/C23H22N4O5S2/c1-32-16-8-7-15-10-17(33-19(15)11-16)12-23(24,34(30,31)18-4-3-9-25-13-18)20-5-2-6-21(27-20)26-14-22(28)29/h2-11,13H,12,14,24H2,1H3,(H,26,27)(H,28,29)
InChIKeyCIKFSIKFRFAMCU-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.02
Rot. Bonds9

About 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717446) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717446
Molecular FormulaC23H22N4O5S2
Molecular Weight498.59 g/mol
Exact Mass498.10
IUPAC Name2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCOc1ccc2cc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)sc2c1
InChIInChI=1S/C23H22N4O5S2/c1-32-16-8-7-15-10-17(33-19(15)11-16)12-23(24,34(30,31)18-4-3-9-25-13-18)20-5-2-6-21(27-20)26-14-22(28)29/h2-11,13H,12,14,24H2,1H3,(H,26,27)(H,28,29)
InChIKeyCIKFSIKFRFAMCU-UHFFFAOYSA-N
XLogP3.02
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70815496
2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70816458
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196034
2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689860
2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
CID 68649861
2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816710
2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689925
2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 66717934
2-[[6-[[(4-tert-butylcyclohexyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 155539238
2-[[6-[1-amino-2-[4-(2-prop-1-ynylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689906
2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid
CID 122422758
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 66717446) is 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is COc1ccc2cc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)sc2c1.
What is the InChIKey of 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is CIKFSIKFRFAMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-32-16-8-7-15-10-17(33-19(15)11-16)12-23(24,34(30,31)18-4-3-9-25-13-18)20-5-2-6-21(27-20)26-14-22(28)29/h2-11,13H,12,14,24H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 498.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).