methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C23H19N3O4S3 — CID 2404295

IUPACmethyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C23H19N3O4S3/c1-3-10-26-21(28)19-16(17-5-4-11-31-17)12-32-20(19)25-23(26)33-13-18(27)24-15-8-6-14(7-9-15)22(29)30-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,27)
InChIKeyIMOIYSNUIQFPBY-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.89
Rot. Bonds8

About methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2404295) has the molecular formula C23H19N3O4S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2404295
Molecular FormulaC23H19N3O4S3
Molecular Weight497.62 g/mol
Exact Mass497.05
IUPAC Namemethyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C23H19N3O4S3/c1-3-10-26-21(28)19-16(17-5-4-11-31-17)12-32-20(19)25-23(26)33-13-18(27)24-15-8-6-14(7-9-15)22(29)30-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,27)
InChIKeyIMOIYSNUIQFPBY-UHFFFAOYSA-N
XLogP4.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239086
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
propyl 4-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 44640330
N-(4-ethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520105
2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1045490
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 7743810
N-(4-cyanophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772987
N-(5-chloro-2-pyridinyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 24594086
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391
N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520149
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 2404295) is methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is IMOIYSNUIQFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S3/c1-3-10-26-21(28)19-16(17-5-4-11-31-17)12-32-20(19)25-23(26)33-13-18(27)24-15-8-6-14(7-9-15)22(29)30-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,27).
What are the key properties of methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 497.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2404295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).