3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate

C23H26N3O4S2- — CID 4188451

IUPAC3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
SMILESCCc1cccc(CC)c1NC(=O)C(CC)Sc1nc2ccsc2c(=O)n1CCC(=O)[O-]
InChIInChI=1S/C23H27N3O4S2/c1-4-14-8-7-9-15(5-2)19(14)25-21(29)17(6-3)32-23-24-16-11-13-31-20(16)22(30)26(23)12-10-18(27)28/h7-9,11,13,17H,4-6,10,12H2,1-3H3,(H,25,29)(H,27,28)/p-1
InChIKeyGESZPZUULJCXIX-UHFFFAOYSA-M
MW472.61 g/mol
LogP3.23
Rot. Bonds10

About 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate

3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate (PubChem CID 4188451) has the molecular formula C23H26N3O4S2- and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
PubChem CID4188451
Molecular FormulaC23H26N3O4S2-
Molecular Weight472.61 g/mol
Exact Mass472.14
IUPAC Name3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
SMILESCCc1cccc(CC)c1NC(=O)C(CC)Sc1nc2ccsc2c(=O)n1CCC(=O)[O-]
InChIInChI=1S/C23H27N3O4S2/c1-4-14-8-7-9-15(5-2)19(14)25-21(29)17(6-3)32-23-24-16-11-13-31-20(16)22(30)26(23)12-10-18(27)28/h7-9,11,13,17H,4-6,10,12H2,1-3H3,(H,25,29)(H,27,28)/p-1
InChIKeyGESZPZUULJCXIX-UHFFFAOYSA-M
XLogP3.23
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
CID 4189651
N-benzyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylbutanamide
CID 46567831
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
CID 4585956
N,N-diethyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 55574473
N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921949
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 46567799
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23914436
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24559002
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46921601

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
The IUPAC name of 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate (CID 4188451) is 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate is CCc1cccc(CC)c1NC(=O)C(CC)Sc1nc2ccsc2c(=O)n1CCC(=O)[O-].
What is the InChIKey of 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
The InChIKey is GESZPZUULJCXIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N3O4S2/c1-4-14-8-7-9-15(5-2)19(14)25-21(29)17(6-3)32-23-24-16-11-13-31-20(16)22(30)26(23)12-10-18(27)28/h7-9,11,13,17H,4-6,10,12H2,1-3H3,(H,25,29)(H,27,28)/p-1.
What are the key properties of 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate?
3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate has a molecular weight of 472.61 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 4188451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).