ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate

C13H14N4O3S2 — CID 23016665

IUPACethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NNC(=O)c1cccs1
InChIInChI=1S/C13H14N4O3S2/c1-3-20-12(19)8-7-14-13(21-2)15-10(8)16-17-11(18)9-5-4-6-22-9/h4-7H,3H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyQFWIXGBBZGRVLE-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.19
Rot. Bonds6

About ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate (PubChem CID 23016665) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate
PubChem CID23016665
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Nameethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NNC(=O)c1cccs1
InChIInChI=1S/C13H14N4O3S2/c1-3-20-12(19)8-7-14-13(21-2)15-10(8)16-17-11(18)9-5-4-6-22-9/h4-7H,3H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyQFWIXGBBZGRVLE-UHFFFAOYSA-N
XLogP2.19
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate (CID 23016665) is ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NNC(=O)c1cccs1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate?
The InChIKey is QFWIXGBBZGRVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-3-20-12(19)8-7-14-13(21-2)15-10(8)16-17-11(18)9-5-4-6-22-9/h4-7H,3H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[2-(thiophene-2-carbonyl)hydrazinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 23016665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).