ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate

C12H17N3O2S — CID 114195432

IUPACethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N)ncc1NC1CCSC1
InChIInChI=1S/C12H17N3O2S/c1-2-17-12(16)9-5-11(13)14-6-10(9)15-8-3-4-18-7-8/h5-6,8,15H,2-4,7H2,1H3,(H2,13,14)
InChIKeyPBFXFJNSKXXMOY-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate

ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate (PubChem CID 114195432) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate
PubChem CID114195432
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N)ncc1NC1CCSC1
InChIInChI=1S/C12H17N3O2S/c1-2-17-12(16)9-5-11(13)14-6-10(9)15-8-3-4-18-7-8/h5-6,8,15H,2-4,7H2,1H3,(H2,13,14)
InChIKeyPBFXFJNSKXXMOY-UHFFFAOYSA-N
XLogP1.76
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate (CID 114195432) is ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate is CCOC(=O)c1cc(N)ncc1NC1CCSC1.
What is the InChIKey of ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate?
The InChIKey is PBFXFJNSKXXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-17-12(16)9-5-11(13)14-6-10(9)15-8-3-4-18-7-8/h5-6,8,15H,2-4,7H2,1H3,(H2,13,14).
What are the key properties of ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate?
ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate is sourced from PubChem (CID 114195432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).