N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C21H16Cl2N4OS — CID 171132016

IUPACN-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)NN=Cc3ccc(Cl)c(Cl)c3)sc2n1
InChIInChI=1S/C21H16Cl2N4OS/c1-12-9-13(2)25-21-17(12)18(27-7-3-4-8-27)19(29-21)20(28)26-24-11-14-5-6-15(22)16(23)10-14/h3-11H,1-2H3,(H,26,28)
InChIKeyPNMGNDDWKIFKAI-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.77
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 171132016) has the molecular formula C21H16Cl2N4OS and a molecular weight of 443.36 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID171132016
Molecular FormulaC21H16Cl2N4OS
Molecular Weight443.36 g/mol
Exact Mass442.04
IUPAC NameN-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)NN=Cc3ccc(Cl)c(Cl)c3)sc2n1
InChIInChI=1S/C21H16Cl2N4OS/c1-12-9-13(2)25-21-17(12)18(27-7-3-4-8-27)19(29-21)20(28)26-24-11-14-5-6-15(22)16(23)10-14/h3-11H,1-2H3,(H,26,28)
InChIKeyPNMGNDDWKIFKAI-UHFFFAOYSA-N
XLogP5.77
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-methoxyphenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 10644926
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 135655995
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
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337729
4,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 17420732
3-amino-4,6-dimethyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thieno[2,3-b]pyridine-2-carboxamide
CID 8984176
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 9360199
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
4-(methoxymethyl)-6-methyl-3-pyrrol-1-yl-N-[(E)-(3-thiophen-2-yl-1H-pyrazol-5-yl)methylideneamino]thieno[2,3-b]pyridine-2-carboxamide
CID 135413724
3-[(2-methoxybenzoyl)amino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 6324291
N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512653
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 171132016) is N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(-n3cccc3)c(C(=O)NN=Cc3ccc(Cl)c(Cl)c3)sc2n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PNMGNDDWKIFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4OS/c1-12-9-13(2)25-21-17(12)18(27-7-3-4-8-27)19(29-21)20(28)26-24-11-14-5-6-15(22)16(23)10-14/h3-11H,1-2H3,(H,26,28).
What are the key properties of N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 443.36 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 171132016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).