ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H23N5O4S3 — CID 134155952

IUPACethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=S)NNC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1CC
InChIInChI=1S/C17H23N5O4S3/c1-5-18-16(27)21-20-10(23)8-28-17-19-13-11(14(24)22(17)6-2)9(4)12(29-13)15(25)26-7-3/h5-8H2,1-4H3,(H,20,23)(H2,18,21,27)
InChIKeyMVAAVWCAGRQSNK-UHFFFAOYSA-N
MW457.60 g/mol
LogP1.57
Rot. Bonds7

About ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 134155952) has the molecular formula C17H23N5O4S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID134155952
Molecular FormulaC17H23N5O4S3
Molecular Weight457.60 g/mol
Exact Mass457.09
IUPAC Nameethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=S)NNC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1CC
InChIInChI=1S/C17H23N5O4S3/c1-5-18-16(27)21-20-10(23)8-28-17-19-13-11(14(24)22(17)6-2)9(4)12(29-13)15(25)26-7-3/h5-8H2,1-4H3,(H,20,23)(H2,18,21,27)
InChIKeyMVAAVWCAGRQSNK-UHFFFAOYSA-N
XLogP1.57
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 134155952) is ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCNC(=S)NNC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1CC.
What is the InChIKey of ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MVAAVWCAGRQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S3/c1-5-18-16(27)21-20-10(23)8-28-17-19-13-11(14(24)22(17)6-2)9(4)12(29-13)15(25)26-7-3/h5-8H2,1-4H3,(H,20,23)(H2,18,21,27).
What are the key properties of ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 134155952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).