ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate

C24H28ClN3O7S2 — CID 176947297

IUPACethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C24H28ClN3O7S2/c1-5-33-17-9-8-16(13-18(17)34-6-2)28(4)37(31,32)19-14-20(25)36-22(19)23(29)27-21-12-15(10-11-26-21)24(30)35-7-3/h8-14,23,29H,5-7H2,1-4H3,(H,26,27)
InChIKeyNTEFTYWLBIQGKE-UHFFFAOYSA-N
MW570.09 g/mol
LogP4.70
Rot. Bonds12

About ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate

ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate (PubChem CID 176947297) has the molecular formula C24H28ClN3O7S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate
PubChem CID176947297
Molecular FormulaC24H28ClN3O7S2
Molecular Weight570.09 g/mol
Exact Mass569.11
IUPAC Nameethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C24H28ClN3O7S2/c1-5-33-17-9-8-16(13-18(17)34-6-2)28(4)37(31,32)19-14-20(25)36-22(19)23(29)27-21-12-15(10-11-26-21)24(30)35-7-3/h8-14,23,29H,5-7H2,1-4H3,(H,26,27)
InChIKeyNTEFTYWLBIQGKE-UHFFFAOYSA-N
XLogP4.70
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130274
2-hydroxyethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 176947357
3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172726
ethyl 3,4-diethoxybenzoate
CID 586407
5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
CID 165130238
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601
5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 165130279
(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171728003
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]pyridine-4-carboxylate
CID 108755549
ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 165130309
ethyl 2-[(4-ethoxyphenyl)sulfonylamino]pyridine-4-carboxylate
CID 108781343
ethyl 2-[(2,6-dimethoxybenzoyl)amino]pyridine-4-carboxylate
CID 108755443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate (CID 176947297) is ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(NC(O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1.
What is the InChIKey of ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate?
The InChIKey is NTEFTYWLBIQGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O7S2/c1-5-33-17-9-8-16(13-18(17)34-6-2)28(4)37(31,32)19-14-20(25)36-22(19)23(29)27-21-12-15(10-11-26-21)24(30)35-7-3/h8-14,23,29H,5-7H2,1-4H3,(H,26,27).
What are the key properties of ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate?
ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate has a molecular weight of 570.09 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 176947297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).