6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide

C22H25BrN4OS — CID 110193488

IUPAC6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1sc2nc(-c3ccc(Br)cc3)cc(C)c2c1/N=C/N(C)C
InChIInChI=1S/C22H25BrN4OS/c1-6-27(7-2)22(28)20-19(24-13-26(4)5)18-14(3)12-17(25-21(18)29-20)15-8-10-16(23)11-9-15/h8-13H,6-7H2,1-5H3/b24-13+
InChIKeyZSGAHGJWBOJHDZ-ZMOGYAJESA-N
MW473.44 g/mol
LogP5.74
Rot. Bonds6

About 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide

6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 110193488) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID110193488
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC Name6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1sc2nc(-c3ccc(Br)cc3)cc(C)c2c1/N=C/N(C)C
InChIInChI=1S/C22H25BrN4OS/c1-6-27(7-2)22(28)20-19(24-13-26(4)5)18-14(3)12-17(25-21(18)29-20)15-8-10-16(23)11-9-15/h8-13H,6-7H2,1-5H3/b24-13+
InChIKeyZSGAHGJWBOJHDZ-ZMOGYAJESA-N
XLogP5.74
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide (CID 110193488) is 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide is CCN(CC)C(=O)c1sc2nc(-c3ccc(Br)cc3)cc(C)c2c1/N=C/N(C)C.
What is the InChIKey of 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZSGAHGJWBOJHDZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-6-27(7-2)22(28)20-19(24-13-26(4)5)18-14(3)12-17(25-21(18)29-20)15-8-10-16(23)11-9-15/h8-13H,6-7H2,1-5H3/b24-13+.
What are the key properties of 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide?
6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-(dimethylaminomethylideneamino)-N,N-diethyl-4-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 110193488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).