methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate

C17H17N3O3S — CID 139218500

IUPACmethyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate
SMILESC/C=C/C=N/n1c(C(=O)OC)cc(=O)n(Cc2ccccc2)c1=S
InChIInChI=1S/C17H17N3O3S/c1-3-4-10-18-20-14(16(22)23-2)11-15(21)19(17(20)24)12-13-8-6-5-7-9-13/h3-11H,12H2,1-2H3/b4-3+,18-10+
InChIKeyPSCJIFLYNLLKCO-DGDUMEAGSA-N
MW343.41 g/mol
LogP2.62
Rot. Bonds5

About methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate

methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate (PubChem CID 139218500) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate
PubChem CID139218500
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate
SMILESC/C=C/C=N/n1c(C(=O)OC)cc(=O)n(Cc2ccccc2)c1=S
InChIInChI=1S/C17H17N3O3S/c1-3-4-10-18-20-14(16(22)23-2)11-15(21)19(17(20)24)12-13-8-6-5-7-9-13/h3-11H,12H2,1-2H3/b4-3+,18-10+
InChIKeyPSCJIFLYNLLKCO-DGDUMEAGSA-N
XLogP2.62
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate (CID 139218500) is methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate is C/C=C/C=N/n1c(C(=O)OC)cc(=O)n(Cc2ccccc2)c1=S.
What is the InChIKey of methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate?
The InChIKey is PSCJIFLYNLLKCO-DGDUMEAGSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-4-10-18-20-14(16(22)23-2)11-15(21)19(17(20)24)12-13-8-6-5-7-9-13/h3-11H,12H2,1-2H3/b4-3+,18-10+.
What are the key properties of methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate?
methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate is sourced from PubChem (CID 139218500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).