ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

C34H33N3O7S2 — CID 10508556

IUPACethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(CNC(=O)c3ccccc3)c(-c3ccc(OCOC)cc3)sc2n(Cc2ccccc2SC)c1=O
InChIInChI=1S/C34H33N3O7S2/c1-4-43-28(38)20-36-32(40)29-26(18-35-31(39)23-10-6-5-7-11-23)30(22-14-16-25(17-15-22)44-21-42-2)46-33(29)37(34(36)41)19-24-12-8-9-13-27(24)45-3/h5-17H,4,18-21H2,1-3H3,(H,35,39)
InChIKeyJMWKUXPCYAJJCX-UHFFFAOYSA-N
MW659.79 g/mol
LogP5.14
Rot. Bonds13

About ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 10508556) has the molecular formula C34H33N3O7S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID10508556
Molecular FormulaC34H33N3O7S2
Molecular Weight659.79 g/mol
Exact Mass659.18
IUPAC Nameethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(CNC(=O)c3ccccc3)c(-c3ccc(OCOC)cc3)sc2n(Cc2ccccc2SC)c1=O
InChIInChI=1S/C34H33N3O7S2/c1-4-43-28(38)20-36-32(40)29-26(18-35-31(39)23-10-6-5-7-11-23)30(22-14-16-25(17-15-22)44-21-42-2)46-33(29)37(34(36)41)19-24-12-8-9-13-27(24)45-3/h5-17H,4,18-21H2,1-3H3,(H,35,39)
InChIKeyJMWKUXPCYAJJCX-UHFFFAOYSA-N
XLogP5.14
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10840120
ethyl 2-[6-(4-hydroxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815122
ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate
CID 23282535
ethyl 2-[6-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815506
S-hydroxy 2-[5-[(Z)-3-(ethylsulfonylamino)-1-[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]-3-[(2-methylsulfanylphenyl)methyl]-2,6-dioxo-4-sulfanylpyrimidin-1-yl]ethanethioate
CID 142247613
5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 21263389
ethyl 2-[2-[[(4-methoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008827
3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18672024
5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 10952459
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-(2-oxopropyl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 59000932
1-[(2,6-difluorophenyl)methyl]-5-[[1-methoxypropan-2-yl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 147857762
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 87156117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 10508556) is ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(CNC(=O)c3ccccc3)c(-c3ccc(OCOC)cc3)sc2n(Cc2ccccc2SC)c1=O.
What is the InChIKey of ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is JMWKUXPCYAJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O7S2/c1-4-43-28(38)20-36-32(40)29-26(18-35-31(39)23-10-6-5-7-11-23)30(22-14-16-25(17-15-22)44-21-42-2)46-33(29)37(34(36)41)19-24-12-8-9-13-27(24)45-3/h5-17H,4,18-21H2,1-3H3,(H,35,39).
What are the key properties of ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 659.79 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 10508556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).