methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate

C12H15IN2O4S — CID 142511916

IUPACmethyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)CCCN(SI)c1cccnc1C(=O)OC
InChIInChI=1S/C12H15IN2O4S/c1-18-10(16)6-4-8-15(20-13)9-5-3-7-14-11(9)12(17)19-2/h3,5,7H,4,6,8H2,1-2H3
InChIKeyBKZJGUATJDHHME-UHFFFAOYSA-N
MW410.23 g/mol
LogP2.63
Rot. Bonds7

About methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate

methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate (PubChem CID 142511916) has the molecular formula C12H15IN2O4S and a molecular weight of 410.23 g/mol. Its IUPAC name is methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate
PubChem CID142511916
Molecular FormulaC12H15IN2O4S
Molecular Weight410.23 g/mol
Exact Mass409.98
IUPAC Namemethyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)CCCN(SI)c1cccnc1C(=O)OC
InChIInChI=1S/C12H15IN2O4S/c1-18-10(16)6-4-8-15(20-13)9-5-3-7-14-11(9)12(17)19-2/h3,5,7H,4,6,8H2,1-2H3
InChIKeyBKZJGUATJDHHME-UHFFFAOYSA-N
XLogP2.63
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126
methyl 4-[methyl(pyrazolo[1,5-a]pyrazin-4-yl)amino]butanoate
CID 113446558
methyl 3-[acetyl(pyridin-2-yl)amino]pyridine-2-carboxylate
CID 91144843
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
CID 61047612
methyl 4-[methyl-(2-pyridin-2-ylacetyl)amino]butanoate
CID 55005922
methyl 2-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-3-carboxylate
CID 62005155
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 3-[acetyl-[(2-chloroquinolin-7-yl)methyl]amino]pyridine-2-carboxylate
CID 171502149
methyl 2-[[3-(dihydroxyamino)-2-pyridinyl]sulfanyl]acetate
CID 163170012
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785

Frequently Asked Questions

What is the IUPAC name of methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate (CID 142511916) is methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate is COC(=O)CCCN(SI)c1cccnc1C(=O)OC.
What is the InChIKey of methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate?
The InChIKey is BKZJGUATJDHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4S/c1-18-10(16)6-4-8-15(20-13)9-5-3-7-14-11(9)12(17)19-2/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate?
methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate has a molecular weight of 410.23 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[iodosulfanyl-(4-methoxy-4-oxobutyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 142511916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).