ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H19N5O4S2 — CID 118713829

IUPACethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(=O)NNC(=S)Nc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H19N5O4S2/c1-3-28-18(27)15-10(2)14-16(26)21-12(22-17(14)30-15)9-13(25)23-24-19(29)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,23,25)(H2,20,24,29)(H,21,22,26)
InChIKeyUOMHOMUIIISQKV-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.03
Rot. Bonds5

About ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118713829) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118713829
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Nameethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(=O)NNC(=S)Nc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H19N5O4S2/c1-3-28-18(27)15-10(2)14-16(26)21-12(22-17(14)30-15)9-13(25)23-24-19(29)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,23,25)(H2,20,24,29)(H,21,22,26)
InChIKeyUOMHOMUIIISQKV-UHFFFAOYSA-N
XLogP2.03
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 118713829) is ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CC(=O)NNC(=S)Nc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UOMHOMUIIISQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-3-28-18(27)15-10(2)14-16(26)21-12(22-17(14)30-15)9-13(25)23-24-19(29)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,23,25)(H2,20,24,29)(H,21,22,26).
What are the key properties of ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 445.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118713829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).