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

C12H10N4O2S — CID 66957846

IUPACmethyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C12H10N4O2S/c1-18-12(17)9-8(3-5-19-9)16-11-7-2-4-13-10(7)14-6-15-11/h2-6H,1H3,(H2,13,14,15,16)
InChIKeyXXYFMFICBSUYLO-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.55
Rot. Bonds3

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

methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate (PubChem CID 66957846) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate
PubChem CID66957846
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Namemethyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C12H10N4O2S/c1-18-12(17)9-8(3-5-19-9)16-11-7-2-4-13-10(7)14-6-15-11/h2-6H,1H3,(H2,13,14,15,16)
InChIKeyXXYFMFICBSUYLO-UHFFFAOYSA-N
XLogP2.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate (CID 66957846) is methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate is COC(=O)c1sccc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
The InChIKey is XXYFMFICBSUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-18-12(17)9-8(3-5-19-9)16-11-7-2-4-13-10(7)14-6-15-11/h2-6H,1H3,(H2,13,14,15,16).
What are the key properties of methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate?
methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 66957846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).