3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid

C21H23N3O4S2 — CID 4188448

IUPAC3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2CCC(=O)O)cc1
InChIInChI=1S/C21H23N3O4S2/c1-3-13-5-7-14(8-6-13)22-19(27)16(4-2)30-21-23-15-10-12-29-18(15)20(28)24(21)11-9-17(25)26/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyYJFHSOURBMBUJP-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.00
Rot. Bonds9

About 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid

3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid (PubChem CID 4188448) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
PubChem CID4188448
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2CCC(=O)O)cc1
InChIInChI=1S/C21H23N3O4S2/c1-3-13-5-7-14(8-6-13)22-19(27)16(4-2)30-21-23-15-10-12-29-18(15)20(28)24(21)11-9-17(25)26/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyYJFHSOURBMBUJP-UHFFFAOYSA-N
XLogP4.00
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3632099
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
N-(4-Ethylphenyl)-2-{[3-(3-isopropoxypropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamide
CID 3516706
N-(4-methylphenyl)-2-{[3-(4-methylphenyl)-4-oxo-7-propyl-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 1415525
N-Benzyl-2-(6,6-dimethyl-4-oxo-3-phenyl-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimid in-2-ylsulfanyl)-acetamide
CID 1832998
{[3-(4-Methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
CID 1897665
2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 1990635
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-Oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2472117

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid (CID 4188448) is 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid is CCc1ccc(NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is YJFHSOURBMBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-3-13-5-7-14(8-6-13)22-19(27)16(4-2)30-21-23-15-10-12-29-18(15)20(28)24(21)11-9-17(25)26/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 445.57 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 4188448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).