methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate

C12H17N3O2S — CID 114408034

IUPACmethyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(NC2CCSCC2)n1
InChIInChI=1S/C12H17N3O2S/c1-17-12(16)10-3-2-9(13)11(15-10)14-8-4-6-18-7-5-8/h2-3,8H,4-7,13H2,1H3,(H,14,15)
InChIKeyUJCYVUYSZIGSSH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds3

About methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate

methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate (PubChem CID 114408034) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate
PubChem CID114408034
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(NC2CCSCC2)n1
InChIInChI=1S/C12H17N3O2S/c1-17-12(16)10-3-2-9(13)11(15-10)14-8-4-6-18-7-5-8/h2-3,8H,4-7,13H2,1H3,(H,14,15)
InChIKeyUJCYVUYSZIGSSH-UHFFFAOYSA-N
XLogP1.76
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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 methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate (CID 114408034) is methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(NC2CCSCC2)n1.
What is the InChIKey of methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate?
The InChIKey is UJCYVUYSZIGSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-17-12(16)10-3-2-9(13)11(15-10)14-8-4-6-18-7-5-8/h2-3,8H,4-7,13H2,1H3,(H,14,15).
What are the key properties of methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate?
methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(thian-4-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 114408034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).