2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid

C29H28N2O5S — CID 10815730

IUPAC2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESCCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O5S/c1-3-4-9-25-24(27(32)31(18(2)30-25)17-26-23(29(35)36)14-15-37-26)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)28(33)34/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyXPZSHWMPROTPDC-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.66
Rot. Bonds10

About 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid

2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid (PubChem CID 10815730) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
PubChem CID10815730
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESCCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O5S/c1-3-4-9-25-24(27(32)31(18(2)30-25)17-26-23(29(35)36)14-15-37-26)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)28(33)34/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyXPZSHWMPROTPDC-UHFFFAOYSA-N
XLogP5.66
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 10626273
4''-(4-Butyl-6-oxo-1-thiophen-2-ylmethyl-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10790071
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[[2-Butyl-5-[2-(dimethylamino)-2-sulfanylideneethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]benzoic acid
CID 145993320
2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135892623
4-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoate
CID 145923782
4-{[5-(3,4-dimethylphenyl)-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]methyl}benzoicacid
CID 1194664
4-{(Z)-[9-oxo-7-(thiophen-2-yl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-10(9H)-ylidene]methyl}benzoic acid
CID 6511475
Methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate
CID 10674097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid (CID 10815730) is 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid is CCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
The InChIKey is XPZSHWMPROTPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-3-4-9-25-24(27(32)31(18(2)30-25)17-26-23(29(35)36)14-15-37-26)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)28(33)34/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid?
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid has a molecular weight of 516.62 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 10815730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).