ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C23H21N3O4S2 — CID 40823862

IUPACethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C23H21N3O4S2/c1-4-30-23(29)19-16(15-8-6-5-7-9-15)11-31-21(19)25-17(27)10-26-12-24-20-18(22(26)28)13(2)14(3)32-20/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)
InChIKeyVAMHZAPCTBWUTI-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.62
Rot. Bonds6

About ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 40823862) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID40823862
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Nameethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C23H21N3O4S2/c1-4-30-23(29)19-16(15-8-6-5-7-9-15)11-31-21(19)25-17(27)10-26-12-24-20-18(22(26)28)13(2)14(3)32-20/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)
InChIKeyVAMHZAPCTBWUTI-UHFFFAOYSA-N
XLogP4.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 40823861
ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 44636165
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 44636501
ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 44636762
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4809206
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40823906
ethyl 6-methyl-2-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791822
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2132570
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
N-(2,6-diethylphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1078246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 40823862) is ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is VAMHZAPCTBWUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-4-30-23(29)19-16(15-8-6-5-7-9-15)11-31-21(19)25-17(27)10-26-12-24-20-18(22(26)28)13(2)14(3)32-20/h5-9,11-12H,4,10H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 40823862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).