4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid

C24H19N3O4S2 — CID 4110028

IUPAC4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H19N3O4S2/c1-2-12-27-22(29)20-18(15-6-4-3-5-7-15)13-32-21(20)26-24(27)33-14-19(28)25-17-10-8-16(9-11-17)23(30)31/h2-11,13H,1,12,14H2,(H,25,28)(H,30,31)
InChIKeySLLVHFYWSZZANY-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.74
Rot. Bonds8

About 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid

4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 4110028) has the molecular formula C24H19N3O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID4110028
Molecular FormulaC24H19N3O4S2
Molecular Weight477.57 g/mol
Exact Mass477.08
IUPAC Name4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H19N3O4S2/c1-2-12-27-22(29)20-18(15-6-4-3-5-7-15)13-32-21(20)26-24(27)33-14-19(28)25-17-10-8-16(9-11-17)23(30)31/h2-11,13H,1,12,14H2,(H,25,28)(H,30,31)
InChIKeySLLVHFYWSZZANY-UHFFFAOYSA-N
XLogP4.74
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
4-({4-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584593
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
4-({3-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1565446
4-({4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584595
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
4-({[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 2360544
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid (CID 4110028) is 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid is C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is SLLVHFYWSZZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S2/c1-2-12-27-22(29)20-18(15-6-4-3-5-7-15)13-32-21(20)26-24(27)33-14-19(28)25-17-10-8-16(9-11-17)23(30)31/h2-11,13H,1,12,14H2,(H,25,28)(H,30,31).
What are the key properties of 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid?
4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 477.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 4110028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).