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

C26H31N3O7S — CID 142161510

IUPAC4-[(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
SMILESC=C(/C=C\C(C)=C/C)OC.CO.Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C(N)=O)sc21
InChIInChI=1S/C16H13N3O5S.C9H14O.CH4O/c1-18-14-10(6-11(25-14)12(17)20)13(21)19(16(18)24)7-8-2-4-9(5-3-8)15(22)23;1-5-8(2)6-7-9(3)10-4;1-2/h2-6H,7H2,1H3,(H2,17,20)(H,22,23);5-7H,3H2,1-2,4H3;2H,1H3/b;7-6-,8-5-;
InChIKeyUWVYYKGNOZZLAY-FEDOYRPGSA-N
MW529.62 g/mol
LogP2.88
Rot. Bonds7

About 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

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 (PubChem CID 142161510) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID142161510
Molecular FormulaC26H31N3O7S
Molecular Weight529.62 g/mol
Exact Mass529.19
IUPAC Name4-[(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
SMILESC=C(/C=C\C(C)=C/C)OC.CO.Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C(N)=O)sc21
InChIInChI=1S/C16H13N3O5S.C9H14O.CH4O/c1-18-14-10(6-11(25-14)12(17)20)13(21)19(16(18)24)7-8-2-4-9(5-3-8)15(22)23;1-5-8(2)6-7-9(3)10-4;1-2/h2-6H,7H2,1H3,(H2,17,20)(H,22,23);5-7H,3H2,1-2,4H3;2H,1H3/b;7-6-,8-5-;
InChIKeyUWVYYKGNOZZLAY-FEDOYRPGSA-N
XLogP2.88
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 90887195
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-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 90933176
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
4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22281874
4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
CID 10223270
3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 90958025
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C(C)=C/C)OC.CO.Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C(N)=O)sc21.
What is the InChIKey of 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?
The InChIKey is UWVYYKGNOZZLAY-FEDOYRPGSA-N. The full InChI is InChI=1S/C16H13N3O5S.C9H14O.CH4O/c1-18-14-10(6-11(25-14)12(17)20)13(21)19(16(18)24)7-8-2-4-9(5-3-8)15(22)23;1-5-8(2)6-7-9(3)10-4;1-2/h2-6H,7H2,1H3,(H2,17,20)(H,22,23);5-7H,3H2,1-2,4H3;2H,1H3/b;7-6-,8-5-;.
What are the key properties of 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?
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 has a molecular weight of 529.62 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142161510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).