methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H19N3O5S3 — CID 27635524

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CSC(=S)N3CCCC3)[nH]c(=O)c12
InChIInChI=1S/C17H19N3O5S3/c1-24-11(21)7-9-12-14(22)18-10(8-27-17(26)20-5-3-4-6-20)19-15(12)28-13(9)16(23)25-2/h3-8H2,1-2H3,(H,18,19,22)
InChIKeyFMRUMEFXIGKBOI-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.10
Rot. Bonds5

About methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27635524) has the molecular formula C17H19N3O5S3 and a molecular weight of 441.56 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID27635524
Molecular FormulaC17H19N3O5S3
Molecular Weight441.56 g/mol
Exact Mass441.05
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CSC(=S)N3CCCC3)[nH]c(=O)c12
InChIInChI=1S/C17H19N3O5S3/c1-24-11(21)7-9-12-14(22)18-10(8-27-17(26)20-5-3-4-6-20)19-15(12)28-13(9)16(23)25-2/h3-8H2,1-2H3,(H,18,19,22)
InChIKeyFMRUMEFXIGKBOI-UHFFFAOYSA-N
XLogP2.10
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784492
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 56542935
methyl 5-(2-methoxy-2-oxoethyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24600489
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24578510
furan-2-ylmethyl-[[6-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 8784706
methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55875300
methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24507619
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784461
methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8025240
methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657100

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 27635524) is methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)Cc1c(C(=O)OC)sc2nc(CSC(=S)N3CCCC3)[nH]c(=O)c12.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FMRUMEFXIGKBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S3/c1-24-11(21)7-9-12-14(22)18-10(8-27-17(26)20-5-3-4-6-20)19-15(12)28-13(9)16(23)25-2/h3-8H2,1-2H3,(H,18,19,22).
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27635524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).