ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C13H15N3O3S2 — CID 2413168

IUPACethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(N)=O)c2c1C
InChIInChI=1S/C13H15N3O3S2/c1-4-19-13(18)10-6(2)9-11(20-5-8(14)17)15-7(3)16-12(9)21-10/h4-5H2,1-3H3,(H2,14,17)
InChIKeyQUWYWAXHPMGFAH-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2413168) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2413168
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Nameethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(SCC(N)=O)c2c1C
InChIInChI=1S/C13H15N3O3S2/c1-4-19-13(18)10-6(2)9-11(20-5-8(14)17)15-7(3)16-12(9)21-10/h4-5H2,1-3H3,(H2,14,17)
InChIKeyQUWYWAXHPMGFAH-UHFFFAOYSA-N
XLogP2.06
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 4-anilino-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 16187904
(4-Amino-6,6-dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-2-ylsulfanyl)-acetic acid
CID 1931641
Ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 7998208
Ethyl 2-(2-methoxy-2-oxoethyl)-4-[(2-methoxy-2-oxoethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3244509
Ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2103964
Ethyl 4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 714518
Ethyl 5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733150
Ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2090719
Methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2403982
1-[2-(6-Methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 2406693
4-[[2-[(1,1-Dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 4008202
Ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4832787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2413168) is ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(SCC(N)=O)c2c1C.
What is the InChIKey of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QUWYWAXHPMGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-4-19-13(18)10-6(2)9-11(20-5-8(14)17)15-7(3)16-12(9)21-10/h4-5H2,1-3H3,(H2,14,17).
What are the key properties of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2413168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).