3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C20H21N3O4S — CID 59034454

IUPAC3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESC/C=C/Cn1c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)sc2n(C)c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-5-10-23-18(25)15-11-16(28-19(15)22(2)20(23)26)17(24)21-12-13-6-8-14(27-3)9-7-13/h4-9,11H,10,12H2,1-3H3,(H,21,24)/b5-4+
InChIKeyXFPXJJRTCWNOLW-SNAWJCMRSA-N
MW399.47 g/mol
LogP2.28
Rot. Bonds6

About 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59034454) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59034454
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESC/C=C/Cn1c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)sc2n(C)c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-5-10-23-18(25)15-11-16(28-19(15)22(2)20(23)26)17(24)21-12-13-6-8-14(27-3)9-7-13/h4-9,11H,10,12H2,1-3H3,(H,21,24)/b5-4+
InChIKeyXFPXJJRTCWNOLW-SNAWJCMRSA-N
XLogP2.28
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
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
(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
2-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 70149214
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
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
5-ethyl-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 47114692

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 59034454) is 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is C/C=C/Cn1c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)sc2n(C)c1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XFPXJJRTCWNOLW-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-5-10-23-18(25)15-11-16(28-19(15)22(2)20(23)26)17(24)21-12-13-6-8-14(27-3)9-7-13/h4-9,11H,10,12H2,1-3H3,(H,21,24)/b5-4+.
What are the key properties of 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59034454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).