methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate

C12H12N2O3S — CID 43299766

IUPACmethyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1ccncc1N
InChIInChI=1S/C12H12N2O3S/c1-16-12(15)8-3-5-17-10(8)7-18-11-2-4-14-6-9(11)13/h2-6H,7,13H2,1H3
InChIKeyBHWVQYXCQHZTOT-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate

methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 43299766) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate
PubChem CID43299766
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1ccncc1N
InChIInChI=1S/C12H12N2O3S/c1-16-12(15)8-3-5-17-10(8)7-18-11-2-4-14-6-9(11)13/h2-6H,7,13H2,1H3
InChIKeyBHWVQYXCQHZTOT-UHFFFAOYSA-N
XLogP2.34
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate (CID 43299766) is methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1ccncc1N.
What is the InChIKey of methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is BHWVQYXCQHZTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-12(15)8-3-5-17-10(8)7-18-11-2-4-14-6-9(11)13/h2-6H,7,13H2,1H3.
What are the key properties of methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-pyridinyl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 43299766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).