[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

C19H21N3O3S — CID 3228539

IUPAC[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCn1c(C(=O)OC(C(=O)NC(C)(C)C)c2cccnc2)cc2sccc21
InChIInChI=1S/C19H21N3O3S/c1-19(2,3)21-17(23)16(12-6-5-8-20-11-12)25-18(24)14-10-15-13(22(14)4)7-9-26-15/h5-11,16H,1-4H3,(H,21,23)
InChIKeyACQMPWQVUZNNHF-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.45
Rot. Bonds4

About [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 3228539) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID3228539
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCn1c(C(=O)OC(C(=O)NC(C)(C)C)c2cccnc2)cc2sccc21
InChIInChI=1S/C19H21N3O3S/c1-19(2,3)21-17(23)16(12-6-5-8-20-11-12)25-18(24)14-10-15-13(22(14)4)7-9-26-15/h5-11,16H,1-4H3,(H,21,23)
InChIKeyACQMPWQVUZNNHF-UHFFFAOYSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 3228539) is [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is Cn1c(C(=O)OC(C(=O)NC(C)(C)C)c2cccnc2)cc2sccc21.
What is the InChIKey of [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ACQMPWQVUZNNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-19(2,3)21-17(23)16(12-6-5-8-20-11-12)25-18(24)14-10-15-13(22(14)4)7-9-26-15/h5-11,16H,1-4H3,(H,21,23).
What are the key properties of [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3228539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).