4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

C23H21N3O4S — CID 110832590

IUPAC4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1c(C(N)=O)sc2nc(Cc3cccc4ccccc34)n(CCCC(=O)O)c(=O)c12
InChIInChI=1S/C23H21N3O4S/c1-13-19-22(31-20(13)21(24)29)25-17(26(23(19)30)11-5-10-18(27)28)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9H,5,10-12H2,1H3,(H2,24,29)(H,27,28)
InChIKeyGCRWSZLTFKIPPF-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.47
Rot. Bonds7

About 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 110832590) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID110832590
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1c(C(N)=O)sc2nc(Cc3cccc4ccccc34)n(CCCC(=O)O)c(=O)c12
InChIInChI=1S/C23H21N3O4S/c1-13-19-22(31-20(13)21(24)29)25-17(26(23(19)30)11-5-10-18(27)28)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9H,5,10-12H2,1H3,(H2,24,29)(H,27,28)
InChIKeyGCRWSZLTFKIPPF-UHFFFAOYSA-N
XLogP3.47
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 110832564
4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896510
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28899982
2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899341
3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 70692922
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
5-[(6-carbamoyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895850
3-amino-5-methyl-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664141
ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 22330493
3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid
CID 46175680
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931

Frequently Asked Questions

What is the IUPAC name of 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 110832590) is 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is Cc1c(C(N)=O)sc2nc(Cc3cccc4ccccc34)n(CCCC(=O)O)c(=O)c12.
What is the InChIKey of 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is GCRWSZLTFKIPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-19-22(31-20(13)21(24)29)25-17(26(23(19)30)11-5-10-18(27)28)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-4,6-9H,5,10-12H2,1H3,(H2,24,29)(H,27,28).
What are the key properties of 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 435.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 110832590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).