6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid

C22H25N3O4S2 — CID 4177007

IUPAC6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid
SMILESCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-15-7-9-16(10-8-15)23-18(26)14-31-22-24-17-11-13-30-20(17)21(29)25(22)12-5-3-4-6-19(27)28/h7-11,13H,2-6,12,14H2,1H3,(H,23,26)(H,27,28)
InChIKeyCENVJFMLWHFUNG-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.40
Rot. Bonds11

About 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid

6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid (PubChem CID 4177007) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid
PubChem CID4177007
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid
SMILESCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-15-7-9-16(10-8-15)23-18(26)14-31-22-24-17-11-13-30-20(17)21(29)25(22)12-5-3-4-6-19(27)28/h7-11,13H,2-6,12,14H2,1H3,(H,23,26)(H,27,28)
InChIKeyCENVJFMLWHFUNG-UHFFFAOYSA-N
XLogP4.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid with MolForge

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Related Compounds

{2-[(5-Methyl-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidine-6-Carbonyl)amino]phenyl}acetic Acid
CID 118797288
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
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-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
N-(4-methylphenyl)-2-{[4-oxo-3-(thien-2-ylmethyl)-3,4-dihydroquinazolin-2-yl]thio}acetamide
CID 4064737
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 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid (CID 4177007) is 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid is CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
The InChIKey is CENVJFMLWHFUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-15-7-9-16(10-8-15)23-18(26)14-31-22-24-17-11-13-30-20(17)21(29)25(22)12-5-3-4-6-19(27)28/h7-11,13H,2-6,12,14H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid?
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid has a molecular weight of 459.59 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoic acid is sourced from PubChem (CID 4177007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).