N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C23H21ClN4O4S — CID 136792840

IUPACN-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCc1cc(C)nc2sc(C(=O)N/N=C\c3cc(Cl)c(O)c(OC)c3)c(-n3cccc3)c12
InChIInChI=1S/C23H21ClN4O4S/c1-13-8-15(12-31-2)18-19(28-6-4-5-7-28)21(33-23(18)26-13)22(30)27-25-11-14-9-16(24)20(29)17(10-14)32-3/h4-11,29H,12H2,1-3H3,(H,27,30)/b25-11-
InChIKeyGEQOKABHPSVGOX-GATIEOLUSA-N
MW484.97 g/mol
LogP4.67
Rot. Bonds7

About N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 136792840) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID136792840
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC NameN-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCc1cc(C)nc2sc(C(=O)N/N=C\c3cc(Cl)c(O)c(OC)c3)c(-n3cccc3)c12
InChIInChI=1S/C23H21ClN4O4S/c1-13-8-15(12-31-2)18-19(28-6-4-5-7-28)21(33-23(18)26-13)22(30)27-25-11-14-9-16(24)20(29)17(10-14)32-3/h4-11,29H,12H2,1-3H3,(H,27,30)/b25-11-
InChIKeyGEQOKABHPSVGOX-GATIEOLUSA-N
XLogP4.67
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 171132016
N-[(E)-(4-methoxyphenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 10644926
N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 3236725
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 135655995
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
N-[[6-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 171132000
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137160364
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 146025242
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
2-amino-N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510273
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135710501

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 136792840) is N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is COCc1cc(C)nc2sc(C(=O)N/N=C\c3cc(Cl)c(O)c(OC)c3)c(-n3cccc3)c12.
What is the InChIKey of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GEQOKABHPSVGOX-GATIEOLUSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-13-8-15(12-31-2)18-19(28-6-4-5-7-28)21(33-23(18)26-13)22(30)27-25-11-14-9-16(24)20(29)17(10-14)32-3/h4-11,29H,12H2,1-3H3,(H,27,30)/b25-11-.
What are the key properties of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 136792840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).