methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate

C13H14N2O6S — CID 9084195

IUPACmethyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CCS1
InChIInChI=1S/C13H14N2O6S/c1-20-13(17)10-8-14(6-7-22-10)11(16)4-2-9-3-5-12(21-9)15(18)19/h2-5,10H,6-8H2,1H3/b4-2+/t10-/m1/s1
InChIKeyMRRQFXWCKYTOES-XCRNYIDWSA-N
MW326.33 g/mol
LogP1.32
Rot. Bonds4

About methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate (PubChem CID 9084195) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
PubChem CID9084195
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Namemethyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CCS1
InChIInChI=1S/C13H14N2O6S/c1-20-13(17)10-8-14(6-7-22-10)11(16)4-2-9-3-5-12(21-9)15(18)19/h2-5,10H,6-8H2,1H3/b4-2+/t10-/m1/s1
InChIKeyMRRQFXWCKYTOES-XCRNYIDWSA-N
XLogP1.32
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9271275
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate
CID 9084177
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 10905118
(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
methyl 4-[(4-methylphenyl)carbamoyl]thiomorpholine-2-carboxylate
CID 4798571
cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 45051477
(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9084372
1-[2-(5-nitrofuran-2-yl)ethenyl]piperidine
CID 71404922

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate (CID 9084195) is methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CCS1.
What is the InChIKey of methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
The InChIKey is MRRQFXWCKYTOES-XCRNYIDWSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-20-13(17)10-8-14(6-7-22-10)11(16)4-2-9-3-5-12(21-9)15(18)19/h2-5,10H,6-8H2,1H3/b4-2+/t10-/m1/s1.
What are the key properties of methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).