methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate

C13H12N4O2S — CID 66957780

IUPACmethyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C13H12N4O2S/c1-7-5-9(10(20-7)13(18)19-2)17-12-8-3-4-14-11(8)15-6-16-12/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyMVAZYWOADWHQAZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.86
Rot. Bonds3

About methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate

methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate (PubChem CID 66957780) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate
PubChem CID66957780
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Namemethyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C13H12N4O2S/c1-7-5-9(10(20-7)13(18)19-2)17-12-8-3-4-14-11(8)15-6-16-12/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyMVAZYWOADWHQAZ-UHFFFAOYSA-N
XLogP2.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate (CID 66957780) is methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate is COC(=O)c1sc(C)cc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
The InChIKey is MVAZYWOADWHQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-7-5-9(10(20-7)13(18)19-2)17-12-8-3-4-14-11(8)15-6-16-12/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 66957780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).