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

C12H16N2O2S — CID 114075092

IUPACmethyl 2-(thian-3-ylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC2CCCSC2)c1
InChIInChI=1S/C12H16N2O2S/c1-16-12(15)9-4-5-13-11(7-9)14-10-3-2-6-17-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyBDZLMPKAALSODI-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.18
Rot. Bonds3

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

methyl 2-(thian-3-ylamino)pyridine-4-carboxylate (PubChem CID 114075092) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-(thian-3-ylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(thian-3-ylamino)pyridine-4-carboxylate
PubChem CID114075092
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-(thian-3-ylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC2CCCSC2)c1
InChIInChI=1S/C12H16N2O2S/c1-16-12(15)9-4-5-13-11(7-9)14-10-3-2-6-17-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyBDZLMPKAALSODI-UHFFFAOYSA-N
XLogP2.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 2-(piperidin-3-ylamino)pyridine-4-carboxylate
CID 83841971
methyl 2-(cyclohex-3-en-1-ylamino)pyridine-4-carboxylate
CID 114075047
methyl 2-[(3-ethylcyclohexyl)amino]pyridine-4-carboxylate
CID 114075042
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
CID 114195380
methyl 6-(thiolan-3-ylamino)pyridazine-3-carboxylate
CID 103704261
2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
CID 86787643
2-(cyclopropylamino)-N-methylpyridine-4-carboxamide
CID 130666257
2-cyclopropyl-2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 114074924
methyl 2-(trideuteriomethylamino)pyridine-4-carboxylate
CID 155292007
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-3-ylamino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(thian-3-ylamino)pyridine-4-carboxylate (CID 114075092) is methyl 2-(thian-3-ylamino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(thian-3-ylamino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(thian-3-ylamino)pyridine-4-carboxylate is COC(=O)c1ccnc(NC2CCCSC2)c1.
What is the InChIKey of methyl 2-(thian-3-ylamino)pyridine-4-carboxylate?
The InChIKey is BDZLMPKAALSODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-12(15)9-4-5-13-11(7-9)14-10-3-2-6-17-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,14).
What are the key properties of methyl 2-(thian-3-ylamino)pyridine-4-carboxylate?
methyl 2-(thian-3-ylamino)pyridine-4-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-3-ylamino)pyridine-4-carboxylate is sourced from PubChem (CID 114075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).