3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid

C18H16N4O6S2 — CID 44568860

IUPAC3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid
SMILESCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H16N4O6S2/c1-8-13(12-14(25)20-17(19)21-15(12)29-8)30-10-4-2-9(3-5-10)16(26)22(18(27)28)7-6-11(23)24/h2-5H,6-7H2,1H3,(H,23,24)(H,27,28)(H3,19,20,21,25)
InChIKeyJOQXWQAZSGUWDV-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.62
Rot. Bonds6

About 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid

3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid (PubChem CID 44568860) has the molecular formula C18H16N4O6S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid
PubChem CID44568860
Molecular FormulaC18H16N4O6S2
Molecular Weight448.48 g/mol
Exact Mass448.05
IUPAC Name3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid
SMILESCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H16N4O6S2/c1-8-13(12-14(25)20-17(19)21-15(12)29-8)30-10-4-2-9(3-5-10)16(26)22(18(27)28)7-6-11(23)24/h2-5H,6-7H2,1H3,(H,23,24)(H,27,28)(H3,19,20,21,25)
InChIKeyJOQXWQAZSGUWDV-UHFFFAOYSA-N
XLogP2.62
TPSA166.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid with MolForge

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Related Compounds

4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
CID 135468024
2-amino-5-(2,5-dimethoxyphenyl)sulfanyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25107641
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
2-amino-5-ethyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055580
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899460
4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid
CID 135489122
3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
CID 64918600
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid?
The IUPAC name of 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid (CID 44568860) is 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid is Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid?
The InChIKey is JOQXWQAZSGUWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S2/c1-8-13(12-14(25)20-17(19)21-15(12)29-8)30-10-4-2-9(3-5-10)16(26)22(18(27)28)7-6-11(23)24/h2-5H,6-7H2,1H3,(H,23,24)(H,27,28)(H3,19,20,21,25).
What are the key properties of 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid?
3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]-carboxyamino]propanoic acid is sourced from PubChem (CID 44568860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).