[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

C21H23N3O6S2 — CID 90867510

IUPAC[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCc2cccs2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1
InChIInChI=1S/C21H23N3O6S2/c1-29-20-11-15(12-22-9-8-17-3-2-10-31-17)4-7-19(20)30-16-5-6-18(23-13-16)21(25)24-14-32(26,27)28/h2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyJWSGJPYYDONLKX-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.85
Rot. Bonds11

About [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (PubChem CID 90867510) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
PubChem CID90867510
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCc2cccs2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1
InChIInChI=1S/C21H23N3O6S2/c1-29-20-11-15(12-22-9-8-17-3-2-10-31-17)4-7-19(20)30-16-5-6-18(23-13-16)21(25)24-14-32(26,27)28/h2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyJWSGJPYYDONLKX-UHFFFAOYSA-N
XLogP2.85
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid with MolForge

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Related Compounds

[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 91022651
[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90730855
[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90982273
[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90705192
[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 87559416
2-(3,4-dimethoxyphenyl)-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715931
3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 50969709
N-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]thiophene-2-carboxamide
CID 3156849
5-[2-fluoro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730219
[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90748819
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
2-(2-fluorophenyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4723262

Frequently Asked Questions

What is the IUPAC name of [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (CID 90867510) is [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is COc1cc(CNCCc2cccs2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1.
What is the InChIKey of [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The InChIKey is JWSGJPYYDONLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-29-20-11-15(12-22-9-8-17-3-2-10-31-17)4-7-19(20)30-16-5-6-18(23-13-16)21(25)24-14-32(26,27)28/h2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid has a molecular weight of 477.56 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 90867510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).