benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C30H32FN5O6S — CID 155197179

IUPACbenzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESC=NN(/N=C\C)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OCc1ccccc1)c(=O)n2C[C@H](O)c1cc(F)ccc1OC
InChIInChI=1S/C30H32FN5O6S/c1-7-33-36(32-5)26-18(2)24-25(38)35(30(3,4)28(39)42-17-19-11-9-8-10-12-19)29(40)34(27(24)43-26)16-22(37)21-15-20(31)13-14-23(21)41-6/h7-15,22,37H,5,16-17H2,1-4,6H3/b33-7-/t22-/m0/s1
InChIKeyDLTFZZLOERMWPY-CHRCSKQFSA-N
MW609.68 g/mol
LogP4.32
Rot. Bonds11

About benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 155197179) has the molecular formula C30H32FN5O6S and a molecular weight of 609.68 g/mol. Its IUPAC name is benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
PubChem CID155197179
Molecular FormulaC30H32FN5O6S
Molecular Weight609.68 g/mol
Exact Mass609.21
IUPAC Namebenzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESC=NN(/N=C\C)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OCc1ccccc1)c(=O)n2C[C@H](O)c1cc(F)ccc1OC
InChIInChI=1S/C30H32FN5O6S/c1-7-33-36(32-5)26-18(2)24-25(38)35(30(3,4)28(39)42-17-19-11-9-8-10-12-19)29(40)34(27(24)43-26)16-22(37)21-15-20(31)13-14-23(21)41-6/h7-15,22,37H,5,16-17H2,1-4,6H3/b33-7-/t22-/m0/s1
InChIKeyDLTFZZLOERMWPY-CHRCSKQFSA-N
XLogP4.32
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate with MolForge

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Related Compounds

3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile
CID 139377778
2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129177214
3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 129165222
2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 157329660
3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 129165237
2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 142421118
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-phenylmethoxycyclobutyl)oxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129176824
[(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate
CID 129176812
benzyl 2-[1-[2-[2-[(E)-3-cyanoprop-1-enyl]-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
CID 129176970
ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 129178547
2-[1-[(2R)-2-(cyanomethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129178654
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
CID 147262177

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 155197179) is benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is C=NN(/N=C\C)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OCc1ccccc1)c(=O)n2C[C@H](O)c1cc(F)ccc1OC.
What is the InChIKey of benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The InChIKey is DLTFZZLOERMWPY-CHRCSKQFSA-N. The full InChI is InChI=1S/C30H32FN5O6S/c1-7-33-36(32-5)26-18(2)24-25(38)35(30(3,4)28(39)42-17-19-11-9-8-10-12-19)29(40)34(27(24)43-26)16-22(37)21-15-20(31)13-14-23(21)41-6/h7-15,22,37H,5,16-17H2,1-4,6H3/b33-7-/t22-/m0/s1.
What are the key properties of benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 609.68 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 155197179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).