3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid

C20H21N3O4S2 — CID 4188450

IUPAC3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1
InChIInChI=1S/C20H21N3O4S2/c1-12(2)13-3-5-14(6-4-13)21-16(24)11-29-20-22-15-8-10-28-18(15)19(27)23(20)9-7-17(25)26/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyLYPZQWDBYBCLNO-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.79
Rot. Bonds8

About 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid

3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid (PubChem CID 4188450) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid
PubChem CID4188450
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1
InChIInChI=1S/C20H21N3O4S2/c1-12(2)13-3-5-14(6-4-13)21-16(24)11-29-20-22-15-8-10-28-18(15)19(27)23(20)9-7-17(25)26/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyLYPZQWDBYBCLNO-UHFFFAOYSA-N
XLogP3.79
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-oxo-N-(4-propan-2-ylphenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 16017914
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-(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-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 2496360
N-benzyl-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 2589788
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid (CID 4188450) is 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid is CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1.
What is the InChIKey of 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is LYPZQWDBYBCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-12(2)13-3-5-14(6-4-13)21-16(24)11-29-20-22-15-8-10-28-18(15)19(27)23(20)9-7-17(25)26/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid?
3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 431.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 4188450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).