5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

C21H21N3O6S2 — CID 5068354

IUPAC5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCCCC(=O)O
InChIInChI=1S/C21H21N3O6S2/c1-30-20(29)13-6-2-3-7-14(13)22-16(25)12-32-21-23-15-9-11-31-18(15)19(28)24(21)10-5-4-8-17(26)27/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,22,25)(H,26,27)
InChIKeyACQAIYNCHIYAEA-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.23
Rot. Bonds10

About 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 5068354) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID5068354
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCCCC(=O)O
InChIInChI=1S/C21H21N3O6S2/c1-30-20(29)13-6-2-3-7-14(13)22-16(25)12-32-21-23-15-9-11-31-18(15)19(28)24(21)10-5-4-8-17(26)27/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,22,25)(H,26,27)
InChIKeyACQAIYNCHIYAEA-UHFFFAOYSA-N
XLogP3.23
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid with MolForge

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Related Compounds

3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
Methyl 3-{[(1-butyl-2-hydroxy-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]amino}thiophene-2-carboxylate
CID 54681785
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
4-Chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 2485589
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-[[4-Oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184351
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
5-{4-Oxo-2-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[3,2-D]pyrimidin-3-YL}pentanoic acid
CID 5068352
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(thiophene-2-amido)benzoate
CID 16027432
Methyl 2-[[2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 135415420

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 5068354) is 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCCCC(=O)O.
What is the InChIKey of 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is ACQAIYNCHIYAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-30-20(29)13-6-2-3-7-14(13)22-16(25)12-32-21-23-15-9-11-31-18(15)19(28)24(21)10-5-4-8-17(26)27/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 475.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 5068354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).