ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C17H15N3O5S2 — CID 135466197

IUPACethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H15N3O5S2/c1-3-24-16(23)12-10(11-5-4-8(2)25-11)7-27-15(12)18-6-9-13(21)19-17(26)20-14(9)22/h4-7H,3H2,1-2H3,(H3,19,20,21,22,26)/b18-6+
InChIKeyLDRDZSVHCPGWQT-NGYBGAFCSA-N
MW405.46 g/mol
LogP3.70
Rot. Bonds5

About ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 135466197) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
PubChem CID135466197
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Nameethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H15N3O5S2/c1-3-24-16(23)12-10(11-5-4-8(2)25-11)7-27-15(12)18-6-9-13(21)19-17(26)20-14(9)22/h4-7H,3H2,1-2H3,(H3,19,20,21,22,26)/b18-6+
InChIKeyLDRDZSVHCPGWQT-NGYBGAFCSA-N
XLogP3.70
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3757785
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 135681111
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 4863567
ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 135446684
ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
ethyl 2-[[2-[(1S,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 29183353
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4855192
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2657075
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579443
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625956
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 1244320

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 135466197) is ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The InChIKey is LDRDZSVHCPGWQT-NGYBGAFCSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-3-24-16(23)12-10(11-5-4-8(2)25-11)7-27-15(12)18-6-9-13(21)19-17(26)20-14(9)22/h4-7H,3H2,1-2H3,(H3,19,20,21,22,26)/b18-6+.
What are the key properties of ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 135466197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).