ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate

C13H18N2O4S — CID 63921994

IUPACethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)11-6-3-7-14-12(11)15-10-5-4-8-20(17,18)9-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,14,15)
InChIKeyPCOYOBMQKMOYRV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.25
Rot. Bonds4

About ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate

ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate (PubChem CID 63921994) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate
PubChem CID63921994
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)11-6-3-7-14-12(11)15-10-5-4-8-20(17,18)9-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,14,15)
InChIKeyPCOYOBMQKMOYRV-UHFFFAOYSA-N
XLogP1.25
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-aminocyclobutyl)amino]pyridine-3-carboxylate
CID 43599375
ethyl 2-(oxan-3-ylamino)pyridine-3-carboxylate
CID 55188965
ethyl 2-[(4-carbamoylcyclohexyl)amino]pyridine-3-carboxylate
CID 61044227
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 66032571
ethyl 2-[[1-(cyclopentylmethyl)piperidin-4-yl]amino]pyridine-3-carboxylate
CID 133469048
methyl 2-[(1,1-dioxothian-4-yl)amino]pyridine-3-carboxylate
CID 62000677
ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
3-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63922588
N-(1,1-dioxothian-3-yl)-2-(methylamino)pyridine-3-carboxamide
CID 63918472
ethyl 2-[(2-amino-1-cyclopentylethyl)amino]pyridine-3-carboxylate
CID 106738180
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate (CID 63921994) is ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NC1CCCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate?
The InChIKey is PCOYOBMQKMOYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(16)11-6-3-7-14-12(11)15-10-5-4-8-20(17,18)9-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate?
ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothian-3-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 63921994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).