11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid

C26H33N3O4S — CID 110496533

IUPAC11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
SMILESCc1c(C(=O)NCCCCCCCCCCC(=O)O)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C26H33N3O4S/c1-19-22-25(28-18-29(26(22)33)17-20-13-9-8-10-14-20)34-23(19)24(32)27-16-12-7-5-3-2-4-6-11-15-21(30)31/h8-10,13-14,18H,2-7,11-12,15-17H2,1H3,(H,27,32)(H,30,31)
InChIKeyKUQILBQHTISNLI-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.14
Rot. Bonds14

About 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid

11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid (PubChem CID 110496533) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid.

Molecular Properties

Compound Name11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
PubChem CID110496533
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
SMILESCc1c(C(=O)NCCCCCCCCCCC(=O)O)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C26H33N3O4S/c1-19-22-25(28-18-29(26(22)33)17-20-13-9-8-10-14-20)34-23(19)24(32)27-16-12-7-5-3-2-4-6-11-15-21(30)31/h8-10,13-14,18H,2-7,11-12,15-17H2,1H3,(H,27,32)(H,30,31)
InChIKeyKUQILBQHTISNLI-UHFFFAOYSA-N
XLogP5.14
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid with MolForge

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Related Compounds

3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid
CID 110496555
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515
3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496582
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971
3-benzyl-N-(1-benzylpiperidin-4-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496579

Frequently Asked Questions

What is the IUPAC name of 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid?
The IUPAC name of 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid (CID 110496533) is 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid.
What is the SMILES notation for 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid?
The canonical SMILES for 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid is Cc1c(C(=O)NCCCCCCCCCCC(=O)O)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid?
The InChIKey is KUQILBQHTISNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-22-25(28-18-29(26(22)33)17-20-13-9-8-10-14-20)34-23(19)24(32)27-16-12-7-5-3-2-4-6-11-15-21(30)31/h8-10,13-14,18H,2-7,11-12,15-17H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid?
11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid has a molecular weight of 483.63 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid is sourced from PubChem (CID 110496533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).