ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22N4O3S4 — CID 24558316

IUPACethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCSc1nnc(SCC2=C(C(=O)OCC)C(c3cccs3)NC(=O)N2)s1
InChIInChI=1S/C18H22N4O3S4/c1-3-5-8-27-17-21-22-18(29-17)28-10-11-13(15(23)25-4-2)14(20-16(24)19-11)12-7-6-9-26-12/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,19,20,24)
InChIKeyGHXFGVQPHLZNAU-UHFFFAOYSA-N
MW470.67 g/mol
LogP4.46
Rot. Bonds10

About ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24558316) has the molecular formula C18H22N4O3S4 and a molecular weight of 470.67 g/mol. Its IUPAC name is ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24558316
Molecular FormulaC18H22N4O3S4
Molecular Weight470.67 g/mol
Exact Mass470.06
IUPAC Nameethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCSc1nnc(SCC2=C(C(=O)OCC)C(c3cccs3)NC(=O)N2)s1
InChIInChI=1S/C18H22N4O3S4/c1-3-5-8-27-17-21-22-18(29-17)28-10-11-13(15(23)25-4-2)14(20-16(24)19-11)12-7-6-9-26-12/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,19,20,24)
InChIKeyGHXFGVQPHLZNAU-UHFFFAOYSA-N
XLogP4.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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CID 42887358
ethyl (4R)-2-oxo-6-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42577637
ethyl (4S)-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25301720
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CID 25464515
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CID 6491810
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ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
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CID 25315345
ethyl 6-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24573831

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24558316) is ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCSc1nnc(SCC2=C(C(=O)OCC)C(c3cccs3)NC(=O)N2)s1.
What is the InChIKey of ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GHXFGVQPHLZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S4/c1-3-5-8-27-17-21-22-18(29-17)28-10-11-13(15(23)25-4-2)14(20-16(24)19-11)12-7-6-9-26-12/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,19,20,24).
What are the key properties of ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 470.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24558316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).