2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C22H21ClN4O4S2 — CID 66717335

IUPAC2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C22H20N4O4S2.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H
InChIKeyKHLSMGHQVRHYON-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.00
Rot. Bonds9

About 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 66717335) has the molecular formula C22H21ClN4O4S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID66717335
Molecular FormulaC22H21ClN4O4S2
Molecular Weight505.02 g/mol
Exact Mass504.07
IUPAC Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C22H20N4O4S2.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H
InChIKeyKHLSMGHQVRHYON-UHFFFAOYSA-N
XLogP4.00
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[[(4-Pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230722
2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815480
2-[[6-[[Pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815950
2-[[6-[[[4-(1-Methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816091
2-[[6-[[(3-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816226
2-[[6-[[(4-Cyclohexylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 155532079
2-[[6-[[5-Phenylpentyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 155550015
US9676720, Comparative example 2
CID 44230429

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 66717335) is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is KHLSMGHQVRHYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H.
What are the key properties of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 505.02 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 66717335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).