ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride

C32H30ClFN4O6S — CID 70020498

IUPACethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)sc2n(Cc2ccccc2F)c1=O.Cl
InChIInChI=1S/C32H29FN4O6S.ClH/c1-3-43-27(38)20-35-30(39)28-25(19-34(2)17-21-9-5-4-6-10-21)29(22-13-15-24(16-14-22)37(41)42)44-31(28)36(32(35)40)18-23-11-7-8-12-26(23)33;/h4-16H,3,17-20H2,1-2H3;1H
InChIKeyUDIRGHLSIDCDQQ-UHFFFAOYSA-N
MW653.13 g/mol
LogP5.60
Rot. Bonds11

About ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride

ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride (PubChem CID 70020498) has the molecular formula C32H30ClFN4O6S and a molecular weight of 653.13 g/mol. Its IUPAC name is ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride
PubChem CID70020498
Molecular FormulaC32H30ClFN4O6S
Molecular Weight653.13 g/mol
Exact Mass652.16
IUPAC Nameethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)sc2n(Cc2ccccc2F)c1=O.Cl
InChIInChI=1S/C32H29FN4O6S.ClH/c1-3-43-27(38)20-35-30(39)28-25(19-34(2)17-21-9-5-4-6-10-21)29(22-13-15-24(16-14-22)37(41)42)44-31(28)36(32(35)40)18-23-11-7-8-12-26(23)33;/h4-16H,3,17-20H2,1-2H3;1H
InChIKeyUDIRGHLSIDCDQQ-UHFFFAOYSA-N
XLogP5.60
TPSA116.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.13
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride (CID 70020498) is ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride is CCOC(=O)Cn1c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)sc2n(Cc2ccccc2F)c1=O.Cl.
What is the InChIKey of ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride?
The InChIKey is UDIRGHLSIDCDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O6S.ClH/c1-3-43-27(38)20-35-30(39)28-25(19-34(2)17-21-9-5-4-6-10-21)29(22-13-15-24(16-14-22)37(41)42)44-31(28)36(32(35)40)18-23-11-7-8-12-26(23)33;/h4-16H,3,17-20H2,1-2H3;1H.
What are the key properties of ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride?
ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride has a molecular weight of 653.13 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 70020498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).