methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate

C12H12N2O3S — CID 43301854

IUPACmethyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(N)nc1
InChIInChI=1S/C12H12N2O3S/c1-16-12(15)11-8(4-5-17-11)7-18-9-2-3-10(13)14-6-9/h2-6H,7H2,1H3,(H2,13,14)
InChIKeyVSWQFMFHULNIBV-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 43301854) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID43301854
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(N)nc1
InChIInChI=1S/C12H12N2O3S/c1-16-12(15)11-8(4-5-17-11)7-18-9-2-3-10(13)14-6-9/h2-6H,7H2,1H3,(H2,13,14)
InChIKeyVSWQFMFHULNIBV-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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Related Compounds

methyl 3-[(5-bromo-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
CID 78850858
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305783
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
methyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47129437
methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47138781
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
CID 43244839
(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
CID 93040370
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 63313612
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
CID 43241570
2-[4-[(6-amino-3-pyridinyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352452

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate (CID 43301854) is methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1ccc(N)nc1.
What is the InChIKey of methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is VSWQFMFHULNIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-12(15)11-8(4-5-17-11)7-18-9-2-3-10(13)14-6-9/h2-6H,7H2,1H3,(H2,13,14).
What are the key properties of methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-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 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 43301854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).