methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate

C12H17N3O2S — CID 114195380

IUPACmethyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N)ncc1NC1CCCSC1
InChIInChI=1S/C12H17N3O2S/c1-17-12(16)9-5-11(13)14-6-10(9)15-8-3-2-4-18-7-8/h5-6,8,15H,2-4,7H2,1H3,(H2,13,14)
InChIKeyUVKFZCMDEUGLQV-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate

methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate (PubChem CID 114195380) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
PubChem CID114195380
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N)ncc1NC1CCCSC1
InChIInChI=1S/C12H17N3O2S/c1-17-12(16)9-5-11(13)14-6-10(9)15-8-3-2-4-18-7-8/h5-6,8,15H,2-4,7H2,1H3,(H2,13,14)
InChIKeyUVKFZCMDEUGLQV-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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Related Compounds

ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate
CID 114195432
methyl 2-amino-5-(oxan-4-ylamino)pyridine-4-carboxylate
CID 114194866
methyl 2-amino-5-[(2-methoxycyclopentyl)amino]pyridine-4-carboxylate
CID 114195046
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759
methyl 2-(thian-3-ylamino)pyridine-4-carboxylate
CID 114075092
methyl 2-methyl-3-(thiolan-3-ylamino)benzoate
CID 43714402
2-amino-5-[(4-methylcyclohexyl)amino]pyridine-4-carboxamide
CID 114194775
ethyl 3-bromo-4-(thian-3-ylamino)benzoate
CID 55129779
methyl 2-amino-5-[(4-methyloxan-4-yl)amino]pyridine-4-carboxylate
CID 114195372
methyl 6-(thiolan-3-ylamino)pyridazine-3-carboxylate
CID 103704261
methyl 2-amino-5-[cyclobutylmethyl(methyl)amino]pyridine-4-carboxylate
CID 114195070

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate (CID 114195380) is methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate is COC(=O)c1cc(N)ncc1NC1CCCSC1.
What is the InChIKey of methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate?
The InChIKey is UVKFZCMDEUGLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-17-12(16)9-5-11(13)14-6-10(9)15-8-3-2-4-18-7-8/h5-6,8,15H,2-4,7H2,1H3,(H2,13,14).
What are the key properties of methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate?
methyl 2-amino-5-(thian-3-ylamino)pyridine-4-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 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate is sourced from PubChem (CID 114195380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).