methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate

C14H16N2O2S — CID 61312398

IUPACmethyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccncc2)c(C(C)C)c1N
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-11(15)13(14(17)18-3)19-12(10)9-4-6-16-7-5-9/h4-8H,15H2,1-3H3
InChIKeyDTNVDELIRCQHAL-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.30
Rot. Bonds3

About methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate

methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate (PubChem CID 61312398) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate
PubChem CID61312398
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccncc2)c(C(C)C)c1N
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-11(15)13(14(17)18-3)19-12(10)9-4-6-16-7-5-9/h4-8H,15H2,1-3H3
InChIKeyDTNVDELIRCQHAL-UHFFFAOYSA-N
XLogP3.30
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate (CID 61312398) is methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccncc2)c(C(C)C)c1N.
What is the InChIKey of methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate?
The InChIKey is DTNVDELIRCQHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8(2)10-11(15)13(14(17)18-3)19-12(10)9-4-6-16-7-5-9/h4-8H,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate?
methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 61312398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).