ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate

C13H18N2O3S — CID 134510820

IUPACethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate
SMILESCCOC(=O)CC(C(=S)NC)c1ccc(OC)nc1
InChIInChI=1S/C13H18N2O3S/c1-4-18-12(16)7-10(13(19)14-2)9-5-6-11(17-3)15-8-9/h5-6,8,10H,4,7H2,1-3H3,(H,14,19)
InChIKeyULBBKZFSOIMWKI-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds6

About ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate

ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate (PubChem CID 134510820) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate
PubChem CID134510820
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Nameethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate
SMILESCCOC(=O)CC(C(=S)NC)c1ccc(OC)nc1
InChIInChI=1S/C13H18N2O3S/c1-4-18-12(16)7-10(13(19)14-2)9-5-6-11(17-3)15-8-9/h5-6,8,10H,4,7H2,1-3H3,(H,14,19)
InChIKeyULBBKZFSOIMWKI-UHFFFAOYSA-N
XLogP1.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
ethyl 2-(butan-2-ylamino)-2-(6-methoxy-3-pyridinyl)acetate
CID 114937457
ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate
CID 142348206
ethyl 2-(6-methoxy-3-pyridinyl)acetate
CID 131699443
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
3-(diethylamino)-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 114938682
3-(6-methoxy-3-pyridinyl)-3-(propylamino)propanamide
CID 114938790
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841
ethyl 2-[2-(6-methoxy-3-pyridinyl)cyclopropyl]acetate
CID 59988842
ethyl 2-[(6-methoxy-3-pyridinyl)carbamoylamino]acetate
CID 43385059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate?
The IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate (CID 134510820) is ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate.
What is the SMILES notation for ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate?
The canonical SMILES for ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate is CCOC(=O)CC(C(=S)NC)c1ccc(OC)nc1.
What is the InChIKey of ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate?
The InChIKey is ULBBKZFSOIMWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-18-12(16)7-10(13(19)14-2)9-5-6-11(17-3)15-8-9/h5-6,8,10H,4,7H2,1-3H3,(H,14,19).
What are the key properties of ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate?
ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate has a molecular weight of 282.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate is sourced from PubChem (CID 134510820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).