2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C27H29N3O4S — CID 24548566

IUPAC2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1ccc(CN(CC)C(=O)c2sc3nc(Cc4ccccc4)[nH]c(=O)c3c2C)cc1OC
InChIInChI=1S/C27H29N3O4S/c1-5-30(16-19-12-13-20(34-6-2)21(14-19)33-4)27(32)24-17(3)23-25(31)28-22(29-26(23)35-24)15-18-10-8-7-9-11-18/h7-14H,5-6,15-16H2,1-4H3,(H,28,29,31)
InChIKeyKFAJUQUTDIIZPY-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.95
Rot. Bonds9

About 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24548566) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24548566
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1ccc(CN(CC)C(=O)c2sc3nc(Cc4ccccc4)[nH]c(=O)c3c2C)cc1OC
InChIInChI=1S/C27H29N3O4S/c1-5-30(16-19-12-13-20(34-6-2)21(14-19)33-4)27(32)24-17(3)23-25(31)28-22(29-26(23)35-24)15-18-10-8-7-9-11-18/h7-14H,5-6,15-16H2,1-4H3,(H,28,29,31)
InChIKeyKFAJUQUTDIIZPY-UHFFFAOYSA-N
XLogP4.95
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-benzyl-N-[(3-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24545211
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-2-oxo-1H-quinoline-3-carboxamide
CID 24655966
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24548570
2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889889
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
2-benzyl-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24629707
2-benzyl-N-[(2-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544332
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
2-[(3,4-dimethoxyphenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889896
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 24548566) is 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is CCOc1ccc(CN(CC)C(=O)c2sc3nc(Cc4ccccc4)[nH]c(=O)c3c2C)cc1OC.
What is the InChIKey of 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KFAJUQUTDIIZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-30(16-19-12-13-20(34-6-2)21(14-19)33-4)27(32)24-17(3)23-25(31)28-22(29-26(23)35-24)15-18-10-8-7-9-11-18/h7-14H,5-6,15-16H2,1-4H3,(H,28,29,31).
What are the key properties of 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24548566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).