ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H31N3O6S — CID 93195770

IUPACethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H31N3O6S/c1-5-9-29-13-15(25)11-24(8-7-10-28-4)12-16-22-19(26)17-14(3)18(21(27)30-6-2)31-20(17)23-16/h5,15,25H,1,6-13H2,2-4H3,(H,22,23,26)/t15-/m1/s1
InChIKeyIIFJUUMMRLCEHT-OAHLLOKOSA-N
MW453.56 g/mol
LogP1.87
Rot. Bonds14

About ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195770) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID93195770
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Nameethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H31N3O6S/c1-5-9-29-13-15(25)11-24(8-7-10-28-4)12-16-22-19(26)17-14(3)18(21(27)30-6-2)31-20(17)23-16/h5,15,25H,1,6-13H2,2-4H3,(H,22,23,26)/t15-/m1/s1
InChIKeyIIFJUUMMRLCEHT-OAHLLOKOSA-N
XLogP1.87
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195455
ethyl 2-[[[(2R)-2-hydroxy-3-methoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195774
prop-2-enyl 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018646
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195768
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195718
methyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195571
2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195618
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
prop-2-enyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195496
ethyl 2-[[[(2S)-2-hydroxybutyl]-prop-2-enylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195465
ethyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195438
propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195770) is ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is C=CCOC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IIFJUUMMRLCEHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-5-9-29-13-15(25)11-24(8-7-10-28-4)12-16-22-19(26)17-14(3)18(21(27)30-6-2)31-20(17)23-16/h5,15,25H,1,6-13H2,2-4H3,(H,22,23,26)/t15-/m1/s1.
What are the key properties of ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 1.87, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).