[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C25H27N5O3S — CID 30388687

IUPAC[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cc(C)c2c(N)c(C(=O)OCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)sc2n1
InChIInChI=1S/C25H27N5O3S/c1-14-10-15(2)28-24-21(14)22(26)23(34-24)25(32)33-13-20(31)27-11-19-16(3)29-30(17(19)4)12-18-8-6-5-7-9-18/h5-10H,11-13,26H2,1-4H3,(H,27,31)
InChIKeyXWMZBXRTXWZYMV-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.83
Rot. Bonds7

About [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 30388687) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID30388687
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cc(C)c2c(N)c(C(=O)OCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)sc2n1
InChIInChI=1S/C25H27N5O3S/c1-14-10-15(2)28-24-21(14)22(26)23(34-24)25(32)33-13-20(31)27-11-19-16(3)29-30(17(19)4)12-18-8-6-5-7-9-18/h5-10H,11-13,26H2,1-4H3,(H,27,31)
InChIKeyXWMZBXRTXWZYMV-UHFFFAOYSA-N
XLogP3.83
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 30388687) is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is Cc1cc(C)c2c(N)c(C(=O)OCC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)sc2n1.
What is the InChIKey of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XWMZBXRTXWZYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-14-10-15(2)28-24-21(14)22(26)23(34-24)25(32)33-13-20(31)27-11-19-16(3)29-30(17(19)4)12-18-8-6-5-7-9-18/h5-10H,11-13,26H2,1-4H3,(H,27,31).
What are the key properties of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 30388687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).