methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate

C21H21N3O6S — CID 59034422

IUPACmethyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)sc2n(C)c1=O
InChIInChI=1S/C21H21N3O6S/c1-23-20-15(19(27)24(21(23)28)10-4-5-17(25)30-3)11-16(31-20)18(26)22-12-13-6-8-14(29-2)9-7-13/h4-9,11H,10,12H2,1-3H3,(H,22,26)/b5-4+
InChIKeyVFYJDKHWIFIPIH-SNAWJCMRSA-N
MW443.48 g/mol
LogP1.43
Rot. Bonds7

About methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate

methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate (PubChem CID 59034422) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
PubChem CID59034422
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Namemethyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)sc2n(C)c1=O
InChIInChI=1S/C21H21N3O6S/c1-23-20-15(19(27)24(21(23)28)10-4-5-17(25)30-3)11-16(31-20)18(26)22-12-13-6-8-14(29-2)9-7-13/h4-9,11H,10,12H2,1-3H3,(H,22,26)/b5-4+
InChIKeyVFYJDKHWIFIPIH-SNAWJCMRSA-N
XLogP1.43
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
CID 10137103
N-[(4-methoxyphenyl)methyl]-1-methyl-3-(3-methylbut-2-enyl)-2,4-dioxoquinazoline-6-carboxamide
CID 10112057
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-[2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142161514
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
2-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 70149214
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-[(E)-3-pyridin-3-ylprop-2-enyl]quinazoline-6-carboxamide
CID 10204611
N-[(4-methoxyphenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 1251337
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
5-ethyl-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 47114692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate (CID 59034422) is methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate is COC(=O)/C=C/Cn1c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)sc2n(C)c1=O.
What is the InChIKey of methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate?
The InChIKey is VFYJDKHWIFIPIH-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-23-20-15(19(27)24(21(23)28)10-4-5-17(25)30-3)11-16(31-20)18(26)22-12-13-6-8-14(29-2)9-7-13/h4-9,11H,10,12H2,1-3H3,(H,22,26)/b5-4+.
What are the key properties of methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate?
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate has a molecular weight of 443.48 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate is sourced from PubChem (CID 59034422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).