2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H22ClN3O4S — CID 42914043

IUPAC2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(CNC(C)c3ccccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22ClN3O4S/c1-11-16-18(25)23-15(10-22-12(2)13-6-4-5-7-14(13)21)24-19(16)29-17(11)20(26)28-9-8-27-3/h4-7,12,22H,8-10H2,1-3H3,(H,23,24,25)
InChIKeyVXPDQRZRVTXODN-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.60
Rot. Bonds8

About 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42914043) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42914043
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2nc(CNC(C)c3ccccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22ClN3O4S/c1-11-16-18(25)23-15(10-22-12(2)13-6-4-5-7-14(13)21)24-19(16)29-17(11)20(26)28-9-8-27-3/h4-7,12,22H,8-10H2,1-3H3,(H,23,24,25)
InChIKeyVXPDQRZRVTXODN-UHFFFAOYSA-N
XLogP3.60
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585938
2-methoxyethyl 2-[(2-fluorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9011503
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8585475
methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3317665
2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28890372
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-methoxyethyl 5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888962
2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42914043) is 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2nc(CNC(C)c3ccccc3Cl)[nH]c(=O)c2c1C.
What is the InChIKey of 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VXPDQRZRVTXODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-11-16-18(25)23-15(10-22-12(2)13-6-4-5-7-14(13)21)24-19(16)29-17(11)20(26)28-9-8-27-3/h4-7,12,22H,8-10H2,1-3H3,(H,23,24,25).
What are the key properties of 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42914043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).