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

C24H31N3O6S — CID 142161536

IUPACacetylene;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
SMILESC#C.C/C=C/Cn1c(=O)c2cc(C(=O)NC/C(C)=C/C/C=C(\C)OC)sc2n(C)c1=O.O=CO
InChIInChI=1S/C21H27N3O4S.C2H2.CH2O2/c1-6-7-11-24-19(26)16-12-17(29-20(16)23(4)21(24)27)18(25)22-13-14(2)9-8-10-15(3)28-5;1-2;2-1-3/h6-7,9-10,12H,8,11,13H2,1-5H3,(H,22,25);1-2H;1H,(H,2,3)/b7-6+,14-9+,15-10+;;
InChIKeyGTBKYDIUWCVLHR-MBCJIEADSA-N
MW489.59 g/mol
LogP2.90
Rot. Bonds8

About 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

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 (PubChem CID 142161536) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;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
PubChem CID142161536
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nameacetylene;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
SMILESC#C.C/C=C/Cn1c(=O)c2cc(C(=O)NC/C(C)=C/C/C=C(\C)OC)sc2n(C)c1=O.O=CO
InChIInChI=1S/C21H27N3O4S.C2H2.CH2O2/c1-6-7-11-24-19(26)16-12-17(29-20(16)23(4)21(24)27)18(25)22-13-14(2)9-8-10-15(3)28-5;1-2;2-1-3/h6-7,9-10,12H,8,11,13H2,1-5H3,(H,22,25);1-2H;1H,(H,2,3)/b7-6+,14-9+,15-10+;;
InChIKeyGTBKYDIUWCVLHR-MBCJIEADSA-N
XLogP2.90
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 59034454
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
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
N-[(2R)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42589960
N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42590015
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-benzyl-1-methyl-N-(2-morpholin-4-ylethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 91051978
N-(3,5-dimethylphenyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53083095
3-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142161514
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-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C/C=C/Cn1c(=O)c2cc(C(=O)NC/C(C)=C/C/C=C(\C)OC)sc2n(C)c1=O.O=CO.
What is the InChIKey of 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?
The InChIKey is GTBKYDIUWCVLHR-MBCJIEADSA-N. The full InChI is InChI=1S/C21H27N3O4S.C2H2.CH2O2/c1-6-7-11-24-19(26)16-12-17(29-20(16)23(4)21(24)27)18(25)22-13-14(2)9-8-10-15(3)28-5;1-2;2-1-3/h6-7,9-10,12H,8,11,13H2,1-5H3,(H,22,25);1-2H;1H,(H,2,3)/b7-6+,14-9+,15-10+;;.
What are the key properties of 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?
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 has a molecular weight of 489.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142161536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).