ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

C13H15N3O3S2 — CID 2825660

IUPACethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCO/C=N/c1c(C(=O)OCC)sc2nc(SC)ncc12
InChIInChI=1S/C13H15N3O3S2/c1-4-18-7-15-9-8-6-14-13(20-3)16-11(8)21-10(9)12(17)19-5-2/h6-7H,4-5H2,1-3H3/b15-7+
InChIKeyVXVCPMXRHNVEQB-VIZOYTHASA-N
MW325.42 g/mol
LogP3.29
Rot. Bonds6

About ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2825660) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2825660
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Nameethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCO/C=N/c1c(C(=O)OCC)sc2nc(SC)ncc12
InChIInChI=1S/C13H15N3O3S2/c1-4-18-7-15-9-8-6-14-13(20-3)16-11(8)21-10(9)12(17)19-5-2/h6-7H,4-5H2,1-3H3/b15-7+
InChIKeyVXVCPMXRHNVEQB-VIZOYTHASA-N
XLogP3.29
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733150
Ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2103964
Ethyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 16227943
Ethyl 4-chlorothieno[2,3-d]pyrimidine-6-carboxylate
CID 57434162
Ethyl 2-amino-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 117275708
9-Amino-2,7-bis-dimethylamino-pyrimido[5',4':4,5]thieno[3,2-d][1,3]oxazin-4-one
CID 11077633
4,5-Diamino-2-dimethylamino-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester
CID 11087207
Ethyl 4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 402994
ethyl 5-butyl-7-(methylsulfanyl)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate
CID 1781875
Bwgawftznhbacr-frkpeaedsa-
CID 15471555
Methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate
CID 162413667
ethyl 5-methyl-7-(methylsulfanyl)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate
CID 394377

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2825660) is ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCO/C=N/c1c(C(=O)OCC)sc2nc(SC)ncc12.
What is the InChIKey of ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VXVCPMXRHNVEQB-VIZOYTHASA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-4-18-7-15-9-8-6-14-13(20-3)16-11(8)21-10(9)12(17)19-5-2/h6-7H,4-5H2,1-3H3/b15-7+.
What are the key properties of ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethoxymethylideneamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2825660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).