ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate

C23H19N3O4S — CID 30849651

IUPACethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1
InChIInChI=1S/C23H19N3O4S/c1-2-30-23(29)16-9-6-10-17(11-16)25-19(27)12-26-14-24-20-18(13-31-21(20)22(26)28)15-7-4-3-5-8-15/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeyVBBCYTFMNRXIIT-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.94
Rot. Bonds6

About ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate

ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 30849651) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
PubChem CID30849651
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Nameethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1
InChIInChI=1S/C23H19N3O4S/c1-2-30-23(29)16-9-6-10-17(11-16)25-19(27)12-26-14-24-20-18(13-31-21(20)22(26)28)15-7-4-3-5-8-15/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeyVBBCYTFMNRXIIT-UHFFFAOYSA-N
XLogP3.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849647
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
N-(3,5-dimethoxyphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849747
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849624
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
propyl 3-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883803
1-[2-(3-ethoxycarbonylanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107940
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
N-(3-acetylphenyl)-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374642
propyl 3-[[2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883792
2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30850230

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 30849651) is ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1.
What is the InChIKey of ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The InChIKey is VBBCYTFMNRXIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-2-30-23(29)16-9-6-10-17(11-16)25-19(27)12-26-14-24-20-18(13-31-21(20)22(26)28)15-7-4-3-5-8-15/h3-11,13-14H,2,12H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 433.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 30849651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).