4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

C25H25N3O6S — CID 142161539

IUPAC4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESC/C=C\C(=C/C=C/CNC(=O)c1cc2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)n(C)c2s1)OC
InChIInChI=1S/C25H25N3O6S/c1-4-7-18(34-3)8-5-6-13-26-21(29)20-14-19-22(30)28(25(33)27(2)23(19)35-20)15-16-9-11-17(12-10-16)24(31)32/h4-12,14H,13,15H2,1-3H3,(H,26,29)(H,31,32)/b6-5+,7-4-,18-8+
InChIKeyABOAOQDIVRRJJM-WEUDCBOCSA-N
MW495.56 g/mol
LogP2.90
Rot. Bonds9

About 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 142161539) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID142161539
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESC/C=C\C(=C/C=C/CNC(=O)c1cc2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)n(C)c2s1)OC
InChIInChI=1S/C25H25N3O6S/c1-4-7-18(34-3)8-5-6-13-26-21(29)20-14-19-22(30)28(25(33)27(2)23(19)35-20)15-16-9-11-17(12-10-16)24(31)32/h4-12,14H,13,15H2,1-3H3,(H,26,29)(H,31,32)/b6-5+,7-4-,18-8+
InChIKeyABOAOQDIVRRJJM-WEUDCBOCSA-N
XLogP2.90
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(6-carbamoyl-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid;methanol;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142161510
3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 59034454
3-benzyl-1-methyl-N-(2-morpholin-4-ylethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 91051978
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 90933176
3-[[4-[hydroxy(methoxy)methyl]-3-methylphenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142161553
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141
1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 90887195
acetylene;3-[(E)-but-2-enyl]-N-[(2E,5E)-6-methoxy-2-methylhepta-2,5-dienyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide;formic acid
CID 142161536
4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22281874
N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42590015
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (CID 142161539) is 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is C/C=C\C(=C/C=C/CNC(=O)c1cc2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)n(C)c2s1)OC.
What is the InChIKey of 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is ABOAOQDIVRRJJM-WEUDCBOCSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-4-7-18(34-3)8-5-6-13-26-21(29)20-14-19-22(30)28(25(33)27(2)23(19)35-20)15-16-9-11-17(12-10-16)24(31)32/h4-12,14H,13,15H2,1-3H3,(H,26,29)(H,31,32)/b6-5+,7-4-,18-8+.
What are the key properties of 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 495.56 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 142161539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).