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

C20H21N3O4S2 — CID 4189651

IUPAC3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
SMILESCCC(Sc1nc2ccsc2c(=O)n1CCC(=O)O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S2/c1-3-15(18(26)21-13-6-4-12(2)5-7-13)29-20-22-14-9-11-28-17(14)19(27)23(20)10-8-16(24)25/h4-7,9,11,15H,3,8,10H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyFUKUYPQUMGNPRE-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.75
Rot. Bonds8

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

3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid (PubChem CID 4189651) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
PubChem CID4189651
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
SMILESCCC(Sc1nc2ccsc2c(=O)n1CCC(=O)O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S2/c1-3-15(18(26)21-13-6-4-12(2)5-7-13)29-20-22-14-9-11-28-17(14)19(27)23(20)10-8-16(24)25/h4-7,9,11,15H,3,8,10H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyFUKUYPQUMGNPRE-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[1-(2,6-diethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
CID 4188451
N-benzyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylbutanamide
CID 46567831
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)butanamide
CID 23743129
(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460602
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 46567799
5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068357
N-(3-chloro-4-fluorophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46567878
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
3-ethyl-2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-one
CID 118724080
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid (CID 4189651) is 3-[2-[1-(4-methylanilino)-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-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid is CCC(Sc1nc2ccsc2c(=O)n1CCC(=O)O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is FUKUYPQUMGNPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-15(18(26)21-13-6-4-12(2)5-7-13)29-20-22-14-9-11-28-17(14)19(27)23(20)10-8-16(24)25/h4-7,9,11,15H,3,8,10H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid?
3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 431.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 4189651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).