3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C19H24N6OS — CID 54587168

IUPAC3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccn3CCN(C)C)sc2n1
InChIInChI=1S/C19H24N6OS/c1-12-10-13(2)22-19-15(12)16(20)17(27-19)18(26)23-21-11-14-6-5-7-25(14)9-8-24(3)4/h5-7,10-11H,8-9,20H2,1-4H3,(H,23,26)/b21-11+
InChIKeyQXBXQTHNVMBWPH-SRZZPIQSSA-N
MW384.51 g/mol
LogP2.62
Rot. Bonds6

About 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 54587168) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID54587168
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccn3CCN(C)C)sc2n1
InChIInChI=1S/C19H24N6OS/c1-12-10-13(2)22-19-15(12)16(20)17(27-19)18(26)23-21-11-14-6-5-7-25(14)9-8-24(3)4/h5-7,10-11H,8-9,20H2,1-4H3,(H,23,26)/b21-11+
InChIKeyQXBXQTHNVMBWPH-SRZZPIQSSA-N
XLogP2.62
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 54587168) is 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccn3CCN(C)C)sc2n1.
What is the InChIKey of 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QXBXQTHNVMBWPH-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-12-10-13(2)22-19-15(12)16(20)17(27-19)18(26)23-21-11-14-6-5-7-25(14)9-8-24(3)4/h5-7,10-11H,8-9,20H2,1-4H3,(H,23,26)/b21-11+.
What are the key properties of 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]methylideneamino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 54587168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).